ChemSpider 2D Image | 3-Methyl-N-[4-(trifluoromethyl)benzoyl]-L-valyl-N-[(1S)-2-carboxy-1-cyanoethyl]-L-prolinamide | C23H27F3N4O5

3-Methyl-N-[4-(trifluoromethyl)benzoyl]-L-valyl-N-[(1S)-2-carboxy-1-cyanoethyl]-L-prolinamide

  • Molecular FormulaC23H27F3N4O5
  • Average mass496.479 Da
  • Monoisotopic mass496.193359 Da
  • ChemSpider ID26400488

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-3-cyano-3-[[[(2S)-1-[(2S)-3,3-dimethyl-1-oxo-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]butyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid
3-Methyl-N-[4-(trifluormethyl)benzoyl]-L-valyl-N-[(1S)-2-carboxy-1-cyanethyl]-L-prolinamid [German] [ACD/IUPAC Name]
3-Methyl-N-[4-(trifluoromethyl)benzoyl]-L-valyl-N-[(1S)-2-carboxy-1-cyanoethyl]-L-prolinamide [ACD/IUPAC Name]
3-Méthyl-N-[4-(trifluorométhyl)benzoyl]-L-valyl-N-[(1S)-2-carboxy-1-cyanoéthyl]-L-prolinamide [French] [ACD/IUPAC Name]
L-Prolinamide, 3-methyl-N-[4-(trifluoromethyl)benzoyl]-L-valyl-N-[(1S)-2-carboxy-1-cyanoethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 751.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.3±32.9 °C
Index of Refraction: 1.533
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 373.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement