ChemSpider 2D Image | (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[(2,5-dimethylphenyl)(phenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid | C36H36N2O6

(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[(2,5-dimethylphenyl)(phenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC36H36N2O6
  • Average mass592.681 Da
  • Monoisotopic mass592.257324 Da
  • ChemSpider ID8706898

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[(2,5-dimethylphenyl)(phenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[(2,5-dimethylphenyl)(phenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-[[(2,5-dimethylphenyl)phenylmethyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-, (2R,3R,4S)- [ACD/Index Name]
Acide (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-{[(2,5-diméthylphényl)(phényl)méthyl]amino}-2-oxoéthyl)-2-(4-méthoxyphényl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
CHEMBL331548

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

Density: 1.3±0.1 g/cm3
Boiling Point: 799.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 437.3±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 166.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 73.93
ACD/KOC (pH 5.5): 207.81
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 13.52
Polar Surface Area: 97 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 472.7±3.0 cm3

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