ChemSpider 2D Image | (2S)-2-[(3R)-3-Acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxy-2-pyrrolidinyl]-2-propanyl}-4-phenylbutanamide | C36H50F2N4O5

(2S)-2-[(3R)-3-Acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxy-2-pyrrolidinyl]-2-propanyl}-4-phenylbutanamide

  • Molecular FormulaC36H50F2N4O5
  • Average mass656.803 Da
  • Monoisotopic mass656.374939 Da
  • ChemSpider ID9753090

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(2r,4r)-4-Propoxypyrrolidin-2-Yl]propan-2-Yl}-4-Phenylbutanamide
(2S)-2-[(3R)-3-Acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxy-2-pyrrolidinyl]-2-propanyl}-4-phenylbutanamide [ACD/IUPAC Name]
(2S)-2-[(3R)-3-Acétamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorophényl)-1-hydroxy-1-[(2R,4R)-4-propoxy-2-pyrrolidinyl]-2-propanyl}-4-phénylbutanamide [French] [ACD/IUPAC Name]
(2S)-2-[(3R)-3-Acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorphenyl)-1-hydroxy-1-[(2R,4R)-4-propoxy-2-pyrrolidinyl]-2-propanyl}-4-phenylbutanamid [German] [ACD/IUPAC Name]
1-Pyrrolidineacetamide, 3-(acetylamino)-N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-2-[(2R,4R)-4-propoxy-2-pyrrolidinyl]ethyl]-3-(2-methylpropyl)-2-oxo-α-(2-phenylethyl)-, (αS,3R)- [ACD/Index Name]
PB0

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

Density: 1.2±0.1 g/cm3
Boiling Point: 860.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 474.4±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 177.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 6.31
ACD/KOC (pH 7.4): 35.13
Polar Surface Area: 120 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 536.7±5.0 cm3

Click to predict properties on the Chemicalize site


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