ChemSpider 2D Image | 2-Methyl-2-propanyl {(2S,3R)-3-hydroxy-4-[(4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate | C29H47N3O4

2-Methyl-2-propanyl {(2S,3R)-3-hydroxy-4-[(4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC29H47N3O4
  • Average mass501.701 Da
  • Monoisotopic mass501.356659 Da
  • ChemSpider ID4484623

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

{(2S,3R)-3-Hydroxy-4-[(4aS,8aS)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(2S,3R)-3-hydroxy-4-[(4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2S,3R)-3-hydroxy-4-[(4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 680.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.4±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 142.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1313.88
ACD/KOC (pH 5.5): 4120.74
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4607.29
ACD/KOC (pH 7.4): 14449.95
Polar Surface Area: 91 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 463.6±3.0 cm3

Click to predict properties on the Chemicalize site


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