glutaminyl-valyl-valyl-S-(3-nitro-2-pyridinesulfenyl)cysteinyl-glycinamide
Basic information
- CAS
134152-14-0- Standard SMILES
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)NC(=O)CNC(=O)[C@@H](N)CSSc1ncccc1[N+](=O)[O-]- InChIKey
PGCKQVSRWBNSJC-SLUIBLPYSA-N- Molecular formula
- C25H39N9O8S2
- Average molar mass
- 657.8 g/mol
- Monoisotopic mass
- 657.23630158
Overview
inhibits thrombin & plasmin-induced platelet aggregation & cleavage of aggregin
Names & identifiers
- Preferred name
- glutaminyl-valyl-valyl-S-(3-nitro-2-pyridinesulfenyl)cysteinyl-glycinamide
- IUPAC
- (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-2-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoyl]amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
- English name
- glutaminyl-valyl-valyl-S-(3-nitro-2-pyridinesulfenyl)cysteinyl-glycinamide
- Molecular formula
- C25H39N9O8S2
- Molecular weight
- 657.77
Names & synonyms
Gln-val-val-cys(npys)-gly-NH2134152-14-0Glutaminyl-valyl-valyl-S-(3-nitro-2-pyridinesulfenyl)cysteinyl-glycinamideRefChem:143677Glycinamide, L-glutaminyl-L-valyl-L-valyl-3-((3-nitro-2-pyridinyl)dithio)-L-alanyl-(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-2-amino-3-[(3-nitropyridin-2-yl)disulfanyl]propanoyl]amino]acetyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamideDTXSID40928476(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-3-[(3-nitropyridin-2-yl)disulfanyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide(2S)-2-Amino-N~1~-[(2S)-1-{[(2S)-1-{[2-({(2R)-2-amino-1-hydroxy-3-[(3-nitropyridin-2-yl)disulfanyl]propylidene}amino)-1-hydroxyethylidene]amino}-3-methyl-1-oxobutan-2-yl]imino}-1-hydroxy-3-methylbutan-2-yl]pentanediimidic acid2-Amino-N~1~-{1-[(1-{[2-({2-amino-1-hydroxy-3-[(3-nitropyridin-2-yl)disulfanyl]propylidene}amino)-1-hydroxyethylidene]amino}-3-methyl-1-oxobutan-2-yl)imino]-1-hydroxy-3-methylbutan-2-yl}pentanediimidic acid
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 338 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 17
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Boiling point
- 1082.755 · 1082.755±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.392 · 1.392±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.722 · 12.722±0.46(predicted)
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Compound notes
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