ChemSpider 2D Image | 1,1-Dioxido-3-thietanyl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate | C28H43N3O6S

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

  • Molecular FormulaC28H43N3O6S
  • Average mass549.722 Da
  • Monoisotopic mass549.287231 Da
  • ChemSpider ID401080

  • 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 1,1-dioxydo-3-thiétanyle [French] [ACD/IUPAC Name]
1,1-Dioxido-3-thietanyl {(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]
1,1-Dioxido-3-thietanyl-{(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]-, 1,1-dioxido-3-thietanyl ester [ACD/Index Name]
[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid 1,1-dioxo-1λ*6*-thietan-3-yl ester
1,1-dioxidothietan-3-yl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
2-[3-[3-[[(1,1-Dioxo-3-thietanyloxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]]-N-(1,1-dimethylethyl)decahydro-3-isoqinolinecarboxamide
IsoquinCON thietanyl urethane analog

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

AIDS006119 [DBID]
AIDS-006119 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 801.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 438.5±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 145.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 27.48
ACD/KOC (pH 5.5): 261.53
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 92.82
ACD/KOC (pH 7.4): 883.51
Polar Surface Area: 133 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 433.6±5.0 cm3

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