substance P, Arg(1)-Pro(2)-Trp(7,9)-
Basic information
- CAS
83440-04-4- Standard SMILES
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O- InChIKey
ARZXOJGZBACSSO-SDIPKGQZSA-N- Molecular formula
- C74H106N20O13S
- Average molar mass
- 1,515.8 g/mol
- Monoisotopic mass
- 1,514.79689469
Overview
substance P antagonist
Names & identifiers
- Preferred name
- substance P, Arg(1)-Pro(2)-Trp(7,9)-
- IUPAC
- (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
- English name
- substance P, Arg(1)-Pro(2)-Trp(7,9)-
- Molecular formula
- C74H106N20O13S
- Molecular weight
- 1515.82
Names & synonyms
Apttsp1-Arg-2-pro-7,9-trp-substance PSubstance P, arg(1)-pro(2)-trp(7,9)-Substance P, arginyl(1)-prolyl(2)-tryptophan(7,9)-83440-04-4RefChem:186294Substance P, 1-D-arginine-2-D-proline-7-D-tryptophan-9-D-tryptophan-Substance P, 1-D-arginine-2-D-proline-7-D-tryptophan-9-D-tryptophan- (9CI)
Database identifiers
- CAS
83440-04-4- PubChem CID
- 129011004
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 576 Ų
- Hydrogen bond donors
- 17
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 44
- Heavy atoms
- 108
- Formal charge
- 0
- Complexity
- 3,090
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Compound notes
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