ChemSpider 2D Image | (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[(2-ethylphenyl)(2-methylphenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid | C37H38N2O6

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

  • Molecular FormulaC37H38N2O6
  • Average mass606.707 Da
  • Monoisotopic mass606.273010 Da
  • ChemSpider ID8897724

  • 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-ethylphenyl)(2-methylphenyl)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-ethylphenyl)(2-methylphenyl)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-ethylphenyl)(2-methylphenyl)methyl]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-éthylphényl)(2-méthylphényl)méthyl]amino}-2-oxoéthyl)-2-(4-méthoxyphényl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
CHEMBL332424

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

Density: 1.2±0.1 g/cm3
Boiling Point: 801.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 438.4±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 170.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 109.19
ACD/KOC (pH 5.5): 275.82
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 17.61
Polar Surface Area: 97 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 489.2±3.0 cm3

Click to predict properties on the Chemicalize site


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