ChemSpider 2D Image | (2S)-2-[(3R)-3-Acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinyl]-2-propanyl}-4-phenylbutanamide | C38H46F2N4O4

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

  • Molecular FormulaC38H46F2N4O4
  • Average mass660.793 Da
  • Monoisotopic mass660.348694 Da
  • ChemSpider ID26328447

  • defined stereocentres - 5 of 5 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-[(3r)-1,2,3,4-Tetrahydroisoquinolin-3-Yl]propan-2-Yl}-4-Phenylbutanamide
(2S)-2-[(3R)-3-Acétamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorophényl)-1-hydroxy-1-[(3R)-1,2,3,4-tétrahydro-3-isoquinoléinyl]-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-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinyl]-2-propanyl}-4-phenylbutanamide [ACD/IUPAC Name]
(2S)-2-[(3R)-3-Acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl]-N-{(1R,2S)-3-(3,5-difluorphenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydro-3-isochinolinyl]-2-propanyl}-4-phenylbutanamid [German] [ACD/IUPAC Name]
1-Pyrrolidineacetamide, 3-(acetylamino)-N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-2-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinyl]ethyl]-3-(2-methylpropyl)-2-oxo-α-(2-phenylethyl)-, (αS,3 R)- [ACD/Index Name]
PB8

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

Density: 1.3±0.1 g/cm3
Boiling Point: 897.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.8±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 181.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 11.41
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 90.63
ACD/KOC (pH 7.4): 352.81
Polar Surface Area: 111 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 523.6±5.0 cm3

Click to predict properties on the Chemicalize site


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