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ChemSpider 2D Image | (2S)-2-({(2S)-3-[(R)-[(1R)-1-{[(4S)-4-Amino-5-(2-cyano-1-pyrrolidinyl)-5-oxopentanoyl]amino}ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid | C25H36N5O7P

(2S)-2-({(2S)-3-[(R)-[(1R)-1-{[(4S)-4-Amino-5-(2-cyano-1-pyrrolidinyl)-5-oxopentanoyl]amino}ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid

  • Molecular FormulaC25H36N5O7P
  • Average mass549.556 Da
  • Monoisotopic mass549.235229 Da
  • ChemSpider ID26327691
  • defined stereocentres - 4 of 5 defined stereocentres


More details:





Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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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-(2-cyan-1-pyrrolidinyl)-5-oxopentanoyl]amino}ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propansäure [German] [ACD/IUPAC Name]
(2S)-2-({(2S)-3-[(R)-[(1R)-1-{[(4S)-4-Amino-5-(2-cyano-1-pyrrolidinyl)-5-oxopentanoyl]amino}ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid [ACD/IUPAC Name]
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]
Acide (2S)-2-({(2S)-3-[(R)-[(1R)-1-{[(4S)-4-amino-5-(2-cyano-1-pyrrolidinyl)-5-oxopentanoyl]amino}éthyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoïque [French] [ACD/IUPAC Name]
L-Alanine, N-[(2S)-3-[(R)-[(1R,1R)-1-[[(4S)-4-amino-5-(2-cyano-1-pyrrolidinyl)-1,5-dioxopentyl]amino]ethyl]hydroxyphosphinyl]-1-oxo-2-(phenylmethyl)propyl]- [ACD/Index 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]
(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
I20

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1010.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.5±3.0 kJ/mol
Flash Point: 564.7±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -5.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 410.1±5.0 cm3

Click to predict properties on the Chemicalize site






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