ChemSpider 2D Image | (2S)-2-{(3S)-3-Acetamido-3-[(2S)-2-butanyl]-2-oxo-1-pyrrolidinyl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-4-phenylbutanamide | C38H50N4O5

(2S)-2-{(3S)-3-Acetamido-3-[(2S)-2-butanyl]-2-oxo-1-pyrrolidinyl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-4-phenylbutanamide

  • Molecular FormulaC38H50N4O5
  • Average mass642.827 Da
  • Monoisotopic mass642.378113 Da
  • ChemSpider ID26328446
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2s)-2-{(3s)-3-(Acetylamino)-3-[(2s)-Butan-2-Yl]-2-Oxopyrrolidin-1-Yl}-N-{(2s,3r)-3-Hydroxy-4-[(3-Methoxybenzyl)amino]-1-Phenylbutan-2-Yl}-4-Phenylbutanamide
(2S)-2-{(3S)-3-Acetamido-3-[(2S)-2-butanyl]-2-oxo-1-pyrrolidinyl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-4-phenylbutanamid [German] [ACD/IUPAC Name]
(2S)-2-{(3S)-3-Acetamido-3-[(2S)-2-butanyl]-2-oxo-1-pyrrolidinyl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}-4-phenylbutanamide [ACD/IUPAC Name]
(2S)-2-{(3S)-3-Acétamido-3-[(2S)-2-butanyl]-2-oxo-1-pyrrolidinyl}-N-{(2S,3R)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}-4-phénylbutanamide [French] [ACD/IUPAC Name]
1-Pyrrolidineacetamide, 3-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]-3-[(1S)-1-methylpropyl]-2-oxo-α-(2-phenylethyl)-, (αS,3S)- [ACD/Index Name]
PB7

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

Density: 1.2±0.1 g/cm3
Boiling Point: 887.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.1±3.0 kJ/mol
Flash Point: 490.2±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 185.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 9.49
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 85.08
ACD/KOC (pH 7.4): 430.19
Polar Surface Area: 120 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 539.0±5.0 cm3

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