ChemSpider 2D Image | (3S)-1,1-Dioxidotetrahydro-3-thiophenyl [(2S,3R)-3-hydroxy-4-{(3S,4aS,7aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2H-cyclopenta[c]pyridin-2-yl}-1-phenyl-2-butanyl]carbamate | C28H43N3O6S

(3S)-1,1-Dioxidotetrahydro-3-thiophenyl [(2S,3R)-3-hydroxy-4-{(3S,4aS,7aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2H-cyclopenta[c]pyridin-2-yl}-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC28H43N3O6S
  • Average mass549.722 Da
  • Monoisotopic mass549.287231 Da
  • ChemSpider ID401077

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-1,1-Dioxidotetrahydro-3-thiophenyl [(2S,3R)-3-hydroxy-4-{(3S,4aS,7aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2H-cyclopenta[c]pyridin-2-yl}-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
(3S)-1,1-Dioxidotetrahydro-3-thiophenyl-[(2S,3R)-3-hydroxy-4-{(3S,4aS,7aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2H-cyclopenta[c]pyridin-2-yl}-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
[(2S,3R)-3-Hydroxy-4-{(3S,4aS,7aS)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2H-cyclopenta[c]pyridin-2-yl}-1-phényl-2-butanyl]carbamate de (3S)-1,1-dioxydotétrahydro-3-thiophényle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(3S,4aS,7aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2H-cyclopenta[c]pyridin-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-1,1-dioxido-3-thienyl ester [ACD/Index Name]
(3S)-1,1-dioxidotetrahydrothiophen-3-yl {(2S,3R)-4-[(3S,4aS,7aS)-3-(tert-butylcarbamoyl)octahydro-2H-cyclopenta[c]pyridin-2-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
[(1S,2R)-1-Benzyl-3-((3S,4aS,7aS)-3-tert-butylcarbamoyl-octahydro-[2]pyrindin-2-yl)-2-hydroxy-propyl]-carbamic acid (S)-1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl ester
2-[3-[3-(S)-[[(1,1-Dioxotetrahydrothienyloxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]]-N-(1,1-dimethylethyl)octahydro-1H-pyrindene-3-carboxamide
PyrindenCON thienyl urethane analog

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

AIDS006116 [DBID]
AIDS-006116 [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: 2.84
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 16.33
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 49.59
ACD/KOC (pH 7.4): 494.80
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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