ChemSpider 2D Image | 4-{[(3R,4S,5R)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-L-prolyl]amino}-3-methoxybenzoic acid | C31H29Cl2F2N3O4

4-{[(3R,4S,5R)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-L-prolyl]amino}-3-methoxybenzoic acid

  • Molecular FormulaC31H29Cl2F2N3O4
  • Average mass616.482 Da
  • Monoisotopic mass615.150330 Da
  • ChemSpider ID58792140

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-{[(3R,4S,5R)-3-(3-Chlor-2-fluorphenyl)-4-(4-chlor-2-fluorphenyl)-4-cyan-5-(2,2-dimethylpropyl)-L-prolyl]amino}-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-{[(3R,4S,5R)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-L-prolyl]amino}-3-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-{[(3R,4S,5R)-3-(3-chloro-2-fluorophényl)-4-(4-chloro-2-fluorophényl)-4-cyano-5-(2,2-diméthylpropyl)-L-prolyl]amino}-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxy- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 399.7±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 154.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 5916.80
ACD/KOC (pH 5.5): 7003.46
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 206.02
ACD/KOC (pH 7.4): 243.86
Polar Surface Area: 111 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 439.4±5.0 cm3

Click to predict properties on the Chemicalize site


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