ChemSpider 2D Image | (4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(3-methoxybenzyl)amino]-L-prolinamide | C29H32ClN3O4

(4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(3-methoxybenzyl)amino]-L-prolinamide

  • Molecular FormulaC29H32ClN3O4
  • Average mass522.035 Da
  • Monoisotopic mass521.208130 Da
  • ChemSpider ID22835828

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-1-(4-chlorbenzyl)-4-[(3-methoxybenzyl)amino]-L-prolinamid [German] [ACD/IUPAC Name]
(4S)-N-[2-(1,3-Benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(3-methoxybenzyl)amino]-L-prolinamide [ACD/IUPAC Name]
(4S)-N-[2-(1,3-Benzodioxol-5-yl)éthyl]-1-(4-chlorobenzyl)-4-[(3-méthoxybenzyl)amino]-L-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methyl]amino]-, (2S,4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.4±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 14.65
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 177.32
ACD/KOC (pH 7.4): 722.56
Polar Surface Area: 72 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 397.7±5.0 cm3

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