ChemSpider 2D Image | (2s)-2-({(2s)-3-[(R)-[(1r)-1-({(4s)-4-Amino-5-[(2s)-2-Cyanopyrrolidin-1-Yl]-5-Oxopentanoyl}amino)ethyl](Hydroxy)phosphoryl]-2-Benzylpropanoyl}amino)propanoic Acid | C25H36N5O7P

(2s)-2-({(2s)-3-[(R)-[(1r)-1-({(4s)-4-Amino-5-[(2s)-2-Cyanopyrrolidin-1-Yl]-5-Oxopentanoyl}amino)ethyl](Hydroxy)phosphoryl]-2-Benzylpropanoyl}amino)propanoic Acid

  • Molecular FormulaC25H36N5O7P
  • Average mass549.556 Da
  • Monoisotopic mass549.235000 Da
  • ChemSpider ID25058013

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-Amino-5-[(2S)-2-cyan-1-pyrrolidinyl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propansäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-Amino-5-[(2S)-2-cyano-1-pyrrolidinyl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2s)-2-({(2s)-3-[(R)-[(1r)-1-({(4s)-4-Amino-5-[(2s)-2-Cyanopyrrolidin-1-Yl]-5-Oxopentanoyl}amino)ethyl](Hydroxy)phosphoryl]-2-Benzylpropanoyl}amino)propanoic Acid
Acide (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyano-1-pyrrolidinyl]-5-oxopentanoyl}amino)éthyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
L-Alanine, N-[(2S)-3-[(R)-[(1R,1R)-1-[[(4S)-4-amino-5-[(2S)-2-cyano-1-pyrrolidinyl]-1,5-dioxopentyl]amino]ethyl]hydroxyphosphinyl]-1-oxo-2-(phenylmethyl)propyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.0 g/cm3
Boiling Point: 1010.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 154.5±0.0 kJ/mol
Flash Point: 564.7±0.0 °C
Index of Refraction: 1.586
Molar Refractivity: 137.6±0.0 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 54.6±0.0 10-24cm3
Surface Tension: 67.0±0.0 dyne/cm
Molar Volume: 410.1±0.0 cm3

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