ChemSpider 2D Image | Benzyl [(2R,3R)-3-hydroxy-4-[(3S)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-(phenylsulfanyl)-2-butanyl]carbamate | C32H45N3O4S

Benzyl [(2R,3R)-3-hydroxy-4-[(3S)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-(phenylsulfanyl)-2-butanyl]carbamate

  • Molecular FormulaC32H45N3O4S
  • Average mass567.782 Da
  • Monoisotopic mass567.313049 Da
  • ChemSpider ID9694569

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

[(2R,3R)-3-Hydroxy-4-[(3S)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinyl]-1-(phénylsulfanyl)-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(2R,3R)-3-hydroxy-4-[(3S)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-(phenylsulfanyl)-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2R,3R)-3-hydroxy-4-[(3S)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isochinolinyl]-1-(phenylsulfanyl)-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2R)-3-[(3S)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-[(phenylthio)methyl]propyl]-, phenylmethyl ester [ACD/Index Name]
[(1R,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-Dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-[(phenylthio)methyl]propyl]carbamic acid phenylmethyl ester
159878-04-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 767.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 418.1±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 162.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 13666.80
ACD/KOC (pH 5.5): 22893.55
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42091.43
ACD/KOC (pH 7.4): 70508.24
Polar Surface Area: 116 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 472.8±5.0 cm3

Click to predict properties on the Chemicalize site


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