ChemSpider 2D Image | 4-Pyridinylmethyl [(2S)-3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl](2-phenylethyl)carbamate | C31H39N3O6S

4-Pyridinylmethyl [(2S)-3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl](2-phenylethyl)carbamate

  • Molecular FormulaC31H39N3O6S
  • Average mass581.723 Da
  • Monoisotopic mass581.255981 Da
  • ChemSpider ID416478

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-3-{(Cyclopentylméthyl)[(4-méthoxyphényl)sulfonyl]amino}-2-hydroxypropyl](2-phényléthyl)carbamate de 4-pyridinylméthyle [French] [ACD/IUPAC Name]
4-Pyridinylmethyl [(2S)-3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl](2-phenylethyl)carbamate [ACD/IUPAC Name]
4-Pyridinylmethyl-[(2S)-3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl](2-phenylethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(2S)-3-[(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxypropyl]-N-(2-phenylethyl)-, 4-pyridinylmethyl ester [ACD/Index Name]
pyridin-4-ylmethyl [(2S)-3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl](2-phenylethyl)carbamate
{(S)-3-[Cyclopentylmethyl-(4-methoxy-benzenesulfonyl)-amino]-2-hydroxy-propyl}-phenethyl-carbamic acid pyridin-4-ylmethyl ester
CHEMBL333037
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL333037/
N-((2S)-3-{(Cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-N-(2-phenylethyl)(4-pyridylmethoxy)carboxamide

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

AIDS082069 [DBID]
AIDS-082069 [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: 750.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 407.5±35.7 °C
Index of Refraction: 1.595
Molar Refractivity: 158.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6575.12
ACD/KOC (pH 5.5): 18052.64
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7586.68
ACD/KOC (pH 7.4): 20830.00
Polar Surface Area: 118 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 466.0±3.0 cm3

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