Structure & Deep Data of Eisenin (C13H20N4O6)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Eisenin molecule contains a total of 43 bond(s). There are 23 non-H bond(s), 5 multiple bond(s), 8 rotatable bond(s), 5 double bond(s), 1 five-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 primary amide(s) (aliphatic), 3 secondary amide(s) (aliphatic), and 1 hydroxyl group(s). Images of the chemical structure of Eisenin are given below:

The 2D chemical structure image of Eisenin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Eisenin 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 Eisenin 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 Eisenin. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Eisenin Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Eisenin

  The SMILES string of Eisenin is CC(NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Eisenin.

• Structure Data File (SDF/MOL File) of Eisenin

  The structure data file (SDF/MOL File) of Eisenin is available for download in the SDF page of Eisenin, which provides the information about the atoms, bonds, connectivity and coordinates of Eisenin. The Eisenin structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Eisenin

  The molecular formula of Eisenin is available in chemical formula page of Eisenin, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Eisenin

  The molecular weight of Eisenin is available in molecular weight page of Eisenin, 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 Eisenin

  The Eisenin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Eisenin including the various registry numbers, if available:

  • (2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
  • C13H20N4O6
  • Pyr-Gln-Ala-OH
  • 21477-57-6
  • Eisenin
  • A-8718
  • 6657AH

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Eisenin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Eisenin?
C13H20N4O6
How many atoms and what are the elements included the Eisenin molecule?
43 atom(s) - 20 Hydrogen atom(s), 13 Carbon atom(s), 4 Nitrogen atom(s), and 6 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Eisenin structure?
43 bond(s) - 23 non-H bond(s), 5 multiple bond(s), 8 rotatable bond(s), 5 double bond(s), 1 five-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 primary amide(s) (aliphatic), 3 secondary amide(s) (aliphatic), and 1 hydroxyl group(s)
What’s the Eisenin’s molecular weight?
328.3211 g/mol
What’s the SMILES code of Eisenin?
CC(NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(O)=O
What’s the InChI string of Eisenin?
InChI=1S/C13H20N4O6/c1-6(13(22)23)15-11(20)8(2-4-9(14)18)17-12(21)7-3-5-10(19)16-7/h6-8H,2-5H2,1H3,(H2,14,18)(H,15,20)(H,16,19)(H,17,21)(H,22,23)/t6-,7-,8-/m0/s1
What’s the InChIKey code of Eisenin?
VIPNGHPLCAMVEB-FXQIFTODSA-N

1298 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).