ChemSpider 2D Image | ienyl ester | C38H52N4O6S

ienyl ester

  • Molecular FormulaC38H52N4O6S
  • Average mass692.908 Da
  • Monoisotopic mass692.360779 Da
  • ChemSpider ID407038

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R)-1,1-dioxido-2-(propan-2-yl)tetrahydrothiophen-3-yl {(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(naphthalen-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
(2R,3R)-2-Isopropyl-1,1-dioxidotetrahydro-3-thiophenyl {(2S,3R)-3-hydroxy-4-[(2S)-2-[(2-methyl-2-propanyl)carbamoyl]-4-(2-naphthylmethyl)-1-piperazinyl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(2R,3R)-2-Isopropyl-1,1-dioxidotetrahydro-3-thiophenyl-{(2S,3R)-3-hydroxy-4-[(2S)-2-[(2-methyl-2-propanyl)carbamoyl]-4-(2-naphthylmethyl)-1-piperazinyl]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S,3R)-3-Hydroxy-4-[(2S)-2-[(2-méthyl-2-propanyl)carbamoyl]-4-(2-naphtylméthyl)-1-pipérazinyl]-1-phényl-2-butanyl}carbamate de (2R,3R)-2-isopropyl-1,1-dioxydotétrahydro-3-thiophényle [French] [ACD/IUPAC Name]
Carbamic acid, [(1S,2R)-3-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(2-naphthalenylmethyl)-1-piperazinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (2R,3R)-tetrahydro-2-(1-methylethyl)-1,1-dioxido-3-th
Carbamic acid, N-[(1S,2R)-3-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(2-naphthalenylmethyl)-1-piperazinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (2R,3R)-tetrahydro-2-(1-methylethyl)-1,1-dioxido-3- thienyl ester [ACD/Index Name]
carbamic acid, N-[(1S,2R)-3-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(2-naphthalenylmethyl)-1-piperazinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (2R,3R)-tetrahydro-2-(1-methylethyl)-1,1-dioxido-3-thienyl ester
ienyl ester
{(1S,2R)-1-Benzyl-3-[2-((R)-tert-butylcarbamoyl)-4-naphthalen-2-ylmethyl-piperazin-1-yl]-2-hydroxy-propyl}-carbamic acid (R)-2-isopropyl-1,1-dioxo-tetrahydro-1λ*6*-thiophen-3-yl ester
Carbamic acid, [(1S,2R)-3-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(2-naphthalenylmethyl)-1-piperazinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (2R,3R)-tetrahydro-2-(1-methylethyl)-1,1-dioxido-3-thienyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032518 [DBID]
AIDS-032518 [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: 900.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 498.4±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 194.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 478.36
ACD/KOC (pH 5.5): 2179.67
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1252.25
ACD/KOC (pH 7.4): 5705.95
Polar Surface Area: 137 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 549.1±5.0 cm3

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