ChemSpider 2D Image | (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[bis(2-ethylphenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid | C38H40N2O6

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

  • Molecular FormulaC38H40N2O6
  • Average mass620.734 Da
  • Monoisotopic mass620.288635 Da
  • ChemSpider ID9016872
  • 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-ethylphenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-(2-{[bis(2-ethylphenyl)methyl]amino}-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-[[bis(2-ethylphenyl)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-{[bis(2-éthylphényl)méthyl]amino}-2-oxoéthyl)-2-(4-méthoxyphényl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
CHEMBL122673

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 800.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 437.9±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 175.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 201.31
ACD/KOC (pH 5.5): 427.36
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 12.86
ACD/KOC (pH 7.4): 27.29
Polar Surface Area: 97 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 505.8±3.0 cm3

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