ChemSpider 2D Image | (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[bis(2-methylphenyl)methyl]amino}-2-oxoethyl)-2-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidinecarboxylic acid | C38H40N2O7

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

  • Molecular FormulaC38H40N2O7
  • Average mass636.733 Da
  • Monoisotopic mass636.283569 Da
  • ChemSpider ID8779487

  • defined stereocentres - 3 of 3 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-{[bis(2-methylphenyl)methyl]amino}-2-oxoethyl)-2-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[bis(2-methylphenyl)methyl]amino}-2-oxoethyl)-2-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-[[bis(2-methylphenyl)methyl]amino]-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]-, (2R,3R,4S)- [ACD/Index Name]
Acide (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-{[bis(2-méthylphényl)méthyl]amino}-2-oxoéthyl)-2-[4-(2-méthoxyéthoxy)phényl]-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
CHEMBL123654

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

Density: 1.2±0.1 g/cm3
Boiling Point: 831.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 456.9±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 177.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 74.39
ACD/KOC (pH 5.5): 206.60
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 5.17
ACD/KOC (pH 7.4): 14.35
Polar Surface Area: 107 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 512.1±3.0 cm3

Click to predict properties on the Chemicalize site


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