SDF/Mol File of Substance P, BPA(8)- (C70H102N18O14S)
Identification of Substance P, BPA(8)- Chemical Compound
| Chemical Formula | C70H102N18O14S |
|---|---|
| Molecular Weight | 1451.73608 g/mol |
| IUPAC Name | (2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-2-(4-benzoylphenyl)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-carbamoylpropyl]pentanediamide |
| SMILES String | CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=O)C(N)CCCN=C(N)N)C(N)=O |
| InChI | InChI=1S/C70H102N18O14S/c1-41(2)37-51(64(97)81-47(60(75)93)31-36-103-3)80-58(91)40-79-61(94)52(39-43-23-25-45(26-24-43)59(92)44-17-8-5-9-18-44)85-65(98)53(38-42-15-6-4-7-16-42)86-63(96)48(27-29-56(73)89)82-62(95)49(28-30-57(74)90)83-66(99)55-22-14-35-88(55)69(102)50(20-10-11-32-71)84-67(100)54-21-13-34-87(54)68(101)46(72)19-12-33-78-70(76)77/h4-9,15-18,23-26,41,46-55H,10-14,19-22,27-40,71-72H2,1-3H3,(H2,73,89)(H2,74,90)(H2,75,93)(H,79,94)(H,80,91)(H,81,97)(H,82,95)(H,83,99)(H,84,100)(H,85,98)(H,86,96)(H4,76,77,78)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1 |
| InChIKey | ZQMKXQSZKNGIBC-CXLWOFLVSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Substance P, BPA(8)- is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Substance P, BPA(8)- molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Substance P, BPA(8)- Molecule
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Chemical structure of Substance P, BPA(8)-
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Substance P, BPA(8)- is available in chemical structure page of Substance P, BPA(8)-, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of Substance P, BPA(8)-
The molecular weight of Substance P, BPA(8)- is available in molecular weight page of Substance P, BPA(8)-, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Substance P, BPA(8)-
The chemical formula of Substance P, BPA(8)- is given in chemical formula page of Substance P, BPA(8)-, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of Substance P, BPA(8)-
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Substance P, BPA(8)- is:
InChI=1S/C70H102N18O14S/c1-41(2)37-51(64(97)81-47(60(75)93)31-36-103-3)80-58(91)40-79-61(94)52(39-43-23-25-45(26-24-43)59(92)44-17-8-5-9-18-44)85-65(98)53(38-42-15-6-4-7-16-42)86-63(96)48(27-29-56(73)89)82-62(95)49(28-30-57(74)90)83-66(99)55-22-14-35-88(55)69(102)50(20-10-11-32-71)84-67(100)54-21-13-34-87(54)68(101)46(72)19-12-33-78-70(76)77/h4-9,15-18,23-26,41,46-55H,10-14,19-22,27-40,71-72H2,1-3H3,(H2,73,89)(H2,74,90)(H2,75,93)(H,79,94)(H,80,91)(H,81,97)(H,82,95)(H,83,99)(H,84,100)(H,85,98)(H,86,96)(H4,76,77,78)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
It can provide a standard way to encode the molecular information of Substance P, BPA(8)- to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Substance P, BPA(8)- is:
InChIKey=ZQMKXQSZKNGIBC-CXLWOFLVSA-N
The InChIKey may allow easier web searches for Substance P, BPA(8)-, but it needs to be linked to the full InChI to get back to the original structure of the Substance P, BPA(8)- since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Substance P, BPA(8)-
The Substance P, BPA(8)- compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Substance P, BPA(8)- including the registry numbers are listed below, if available:
- Substance P, 8-(4-benzoyl-L-phenylalanine)-
- 8-(p-Benzoyl-L-phenylalanine)-substance P
- 8-(4-Benzoyl-L-phenylalanine)substance P
- Substance P, benzoylphenylalanyl(8)-
- Bpa(8)-SP
- 8-BPA-substance P
- 130409-05-1
- Substance P, BPA(8)-
Substance P, BPA(8)- Identification Summary Frequently Asked Questions (FAQs)
| What’s the Substance P, BPA(8)- formula? |
|---|
| C70H102N18O14S |
| How many atoms and what elements are included in the Substance P, BPA(8)- molecule? |
| 205 atom(s) - 102 Hydrogen atom(s), 70 Carbon atom(s), 18 Nitrogen atom(s), 14 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the Substance P, BPA(8)- structure? |
| 209 bond(s) - 107 non-H bond(s), 33 multiple bond(s), 44 rotatable bond(s), 15 double bond(s), 18 aromatic bond(s), 2 five-membered ring(s), 3 six-membered ring(s), 3 primary amide(s) (aliphatic), 8 secondary amide(s) (aliphatic), 2 tertiary amide(s) (aliphatic), 1 ketone(s) (aromatic), 1 guanidine derivative(s), 4 primary amine(s) (aliphatic), 1 sulfide(s), and 2 Pyrrolidine(s) |
| What’s the Substance P, BPA(8)-’s molar mass? |
| 1451.73608 g/mol |
| What’s the SMILES structure of Substance P, BPA(8)-? |
| CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=O)C(N)CCCN=C(N)N)C(N)=O |
| What’s the InChI code of Substance P, BPA(8)-? |
| InChI=1S/C70H102N18O14S/c1-41(2)37-51(64(97)81-47(60(75)93)31-36-103-3)80-58(91)40-79-61(94)52(39-43-23-25-45(26-24-43)59(92)44-17-8-5-9-18-44)85-65(98)53(38-42-15-6-4-7-16-42)86-63(96)48(27-29-56(73)89)82-62(95)49(28-30-57(74)90)83-66(99)55-22-14-35-88(55)69(102)50(20-10-11-32-71)84-67(100)54-21-13-34-87(54)68(101)46(72)19-12-33-78-70(76)77/h4-9,15-18,23-26,41,46-55H,10-14,19-22,27-40,71-72H2,1-3H3,(H2,73,89)(H2,74,90)(H2,75,93)(H,79,94)(H,80,91)(H,81,97)(H,82,95)(H,83,99)(H,84,100)(H,85,98)(H,86,96)(H4,76,77,78)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1 |
| What’s the InChIKey format of Substance P, BPA(8)-? |
| ZQMKXQSZKNGIBC-CXLWOFLVSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).