ChemSpider 2D Image | 2-(Methylsulfonyl)ethyl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate | C28H45N3O6S

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

  • Molecular FormulaC28H45N3O6S
  • Average mass551.738 Da
  • Monoisotopic mass551.302917 Da
  • ChemSpider ID400436

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}carbamate de 2-(méthylsulfonyl)éthyle [French] [ACD/IUPAC Name]
2-(Methylsulfonyl)ethyl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
2-(Methylsulfonyl)ethyl-{(2S,3R)-3-hydroxy-4-[(3S,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-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, 2-(methylsulfonyl)ethyl ester [ACD/Index Name]
[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid 2-methanesulfonyl-ethyl ester
[1-Benzyl-3-(3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid 2-methanesulfonyl-ethyl ester
2-(methylsulfonyl)ethyl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
2-[3-[3-[2-(Methylsulfonyl)ethoxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide
IsoquinCON MeSO2Et urethane analog

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

AIDS005125 [DBID]
AIDS-005125 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 788.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 430.8±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 67.51
ACD/KOC (pH 5.5): 495.41
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 231.67
ACD/KOC (pH 7.4): 1700.07
Polar Surface Area: 133 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 468.0±3.0 cm3

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