Structure & Deep Data of AcAsp-Phg-Dif-Glu-Cha-Cyo (C47H56N6O13S)
Identification of AcAsp-Phg-Dif-Glu-Cha-Cyo Chemical Compound
| Chemical Formula | C47H56N6O13S |
|---|---|
| Molecular Weight | 945.04494 g/mol |
| IUPAC Name | (4S)-4-{[(1S)-1-{[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]carbamoyl}-2-cyclohexylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-3-carboxy-2-acetamidopropanamido]-2-phenylacetamido]-3,3-diphenylpropanamido]butanoic acid |
| SMILES String | CC(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NC(CCC(O)=O)C(=O)NC(CC3CCCCC3)C(=O)NC(CS)C(=O)C(O)=O)c4ccccc4 |
| InChI | InChI=1S/C47H56N6O13S/c1-27(54)48-34(25-37(57)58)44(62)52-39(31-20-12-5-13-21-31)45(63)53-40(38(29-16-8-3-9-17-29)30-18-10-4-11-19-30)46(64)49-32(22-23-36(55)56)42(60)50-33(24-28-14-6-2-7-15-28)43(61)51-35(26-67)41(59)47(65)66/h3-5,8-13,16-21,28,32-35,38-40,67H,2,6-7,14-15,22-26H2,1H3,(H,48,54)(H,49,64)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,65,66)/t32-,33-,34-,35-,39-,40-/m0/s1 |
| InChIKey | UKHDNJPDYLZAOG-ADRLRBRZSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The AcAsp-Phg-Dif-Glu-Cha-Cyo molecule contains a total of 126 bond(s). There are 70 non-H bond(s), 28 multiple bond(s), 25 rotatable bond(s), 10 double bond(s), 18 aromatic bond(s), 4 six-membered ring(s), 3 carboxylic acid(s) (aliphatic), 6 secondary amide(s) (aliphatic), 1 ketone(s) (aliphatic), 3 hydroxyl group(s), and 1 thiol(s). Images of the chemical structure of AcAsp-Phg-Dif-Glu-Cha-Cyo are given below:
The 2D chemical structure image of AcAsp-Phg-Dif-Glu-Cha-Cyo is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of AcAsp-Phg-Dif-Glu-Cha-Cyo are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of AcAsp-Phg-Dif-Glu-Cha-Cyo is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of AcAsp-Phg-Dif-Glu-Cha-Cyo. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of AcAsp-Phg-Dif-Glu-Cha-Cyo is provided here.
The AcAsp-Phg-Dif-Glu-Cha-Cyo molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the AcAsp-Phg-Dif-Glu-Cha-Cyo molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of AcAsp-Phg-Dif-Glu-Cha-Cyo can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying AcAsp-Phg-Dif-Glu-Cha-Cyo Molecule
-
SMILES (Simplified Molecular-Input Line-Entry System) string of AcAsp-Phg-Dif-Glu-Cha-Cyo
The SMILES string of AcAsp-Phg-Dif-Glu-Cha-Cyo is CC(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NC(CCC(O)=O)C(=O)NC(CC3CCCCC3)C(=O)NC(CS)C(=O)C(O)=O)c4ccccc4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the AcAsp-Phg-Dif-Glu-Cha-Cyo.
-
Structure Data File (SDF/MOL File) of AcAsp-Phg-Dif-Glu-Cha-Cyo
The structure data file (SDF/MOL File) of AcAsp-Phg-Dif-Glu-Cha-Cyo is available for download in the SDF page of AcAsp-Phg-Dif-Glu-Cha-Cyo, which provides the information about the atoms, bonds, connectivity and coordinates of AcAsp-Phg-Dif-Glu-Cha-Cyo. The AcAsp-Phg-Dif-Glu-Cha-Cyo structure data file can be imported to most of the cheminformatics software systems and applications.
-
Chemical formula of AcAsp-Phg-Dif-Glu-Cha-Cyo
The molecular formula of AcAsp-Phg-Dif-Glu-Cha-Cyo is available in chemical formula page of AcAsp-Phg-Dif-Glu-Cha-Cyo, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
Molecular weight of AcAsp-Phg-Dif-Glu-Cha-Cyo
The molecular weight of AcAsp-Phg-Dif-Glu-Cha-Cyo is available in molecular weight page of AcAsp-Phg-Dif-Glu-Cha-Cyo, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
-
Other names (synonyms) or registry numbers of AcAsp-Phg-Dif-Glu-Cha-Cyo
The AcAsp-Phg-Dif-Glu-Cha-Cyo compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of AcAsp-Phg-Dif-Glu-Cha-Cyo including the various registry numbers, if available:
- AcAsp-Phg-Dif-Glu-Cha-Cyo
- (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-2-phenyl-acetyl]amino]-3,3-diphenyl-propanoyl]amino]-5-[[(1S)-1-(cyclohexylmethyl)-2-[[(1R)-3-hydroxy-2,3-dioxo-1-(sulfanylmethyl)propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
- AcAsp-.alpha.-phenylglycine-.beta.-Diphenylalanine-Glu-.beta.-Cycloxylalanine-.alpha.-ketocysteine
- (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-[[(2R)-4-hydroxy-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
AcAsp-Phg-Dif-Glu-Cha-Cyo Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of AcAsp-Phg-Dif-Glu-Cha-Cyo? |
|---|
| C47H56N6O13S |
| How many atoms and what are the elements included the AcAsp-Phg-Dif-Glu-Cha-Cyo molecule? |
| 123 atom(s) - 56 Hydrogen atom(s), 47 Carbon atom(s), 6 Nitrogen atom(s), 13 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are included the AcAsp-Phg-Dif-Glu-Cha-Cyo structure? |
| 126 bond(s) - 70 non-H bond(s), 28 multiple bond(s), 25 rotatable bond(s), 10 double bond(s), 18 aromatic bond(s), 4 six-membered ring(s), 3 carboxylic acid(s) (aliphatic), 6 secondary amide(s) (aliphatic), 1 ketone(s) (aliphatic), 3 hydroxyl group(s), and 1 thiol(s) |
| What’s the AcAsp-Phg-Dif-Glu-Cha-Cyo’s molecular weight? |
| 945.04494 g/mol |
| What’s the SMILES code of AcAsp-Phg-Dif-Glu-Cha-Cyo? |
| CC(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NC(CCC(O)=O)C(=O)NC(CC3CCCCC3)C(=O)NC(CS)C(=O)C(O)=O)c4ccccc4 |
| What’s the InChI string of AcAsp-Phg-Dif-Glu-Cha-Cyo? |
| InChI=1S/C47H56N6O13S/c1-27(54)48-34(25-37(57)58)44(62)52-39(31-20-12-5-13-21-31)45(63)53-40(38(29-16-8-3-9-17-29)30-18-10-4-11-19-30)46(64)49-32(22-23-36(55)56)42(60)50-33(24-28-14-6-2-7-15-28)43(61)51-35(26-67)41(59)47(65)66/h3-5,8-13,16-21,28,32-35,38-40,67H,2,6-7,14-15,22-26H2,1H3,(H,48,54)(H,49,64)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,65,66)/t32-,33-,34-,35-,39-,40-/m0/s1 |
| What’s the InChIKey code of AcAsp-Phg-Dif-Glu-Cha-Cyo? |
| UKHDNJPDYLZAOG-ADRLRBRZSA-N |
7
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).