ChemSpider 2D Image | (3S,4aS,8aS)-N-(2-Methyl-2-propanyl)-2-[(3S)-3-({3-(methylsulfonyl)-N-[(3-pyridinyloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydro-3-isoquinolinecarboxamide | C37H53N5O7S

(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)-2-[(3S)-3-({3-(methylsulfonyl)-N-[(3-pyridinyloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.367000 Da
  • ChemSpider ID25057902

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)-2-[(3S)-3-({3-(methylsulfonyl)-N-[(3-pyridinyloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)-2-[(3S)-3-({3-(methylsulfonyl)-N-[(3-pyridinyloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
(3S,4aS,8aS)-N-(2-Méthyl-2-propanyl)-2-[(3S)-3-({3-(méthylsulfonyl)-N-[2-(3-pyridinyloxy)acétyl]-L-valyl}amino)-2-oxo-4-phénylbutyl]décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(3S)-3-[[(2R)-3-methyl-3-(methylsulfonyl)-1-oxo-2-[[2-(3-pyridinyloxy)acetyl]amino]butyl]amino]-2-oxo-4-phenylbutyl]-, (3S,4aS,8aS)- [ACD/Index Name]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 971.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 141.7±0.0 kJ/mol
Flash Point: 541.3±0.0 °C
Index of Refraction: 1.556
Molar Refractivity: 191.3±0.0 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 33570.63
ACD/KOC (pH 5.5): 57644.95
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39461.56
ACD/KOC (pH 7.4): 67760.41
Polar Surface Area: 172 Å2
Polarizability: 75.9±0.0 10-24cm3
Surface Tension: 48.5±0.0 dyne/cm
Molar Volume: 594.9±0.0 cm3

Click to predict properties on the Chemicalize site


Advertisement