ChemSpider 2D Image | 2-[(1-{(2R)-1-[(2S,4S)-4-(3,4-Dimethoxyphenoxy)-2-(methoxycarbonyl)-1-pyrrolidinyl]-1-oxo-2-octanyl}-1H-imidazol-4-yl)carbamoyl]benzenesulfonic acid | C32H40N4O10S

2-[(1-{(2R)-1-[(2S,4S)-4-(3,4-Dimethoxyphenoxy)-2-(methoxycarbonyl)-1-pyrrolidinyl]-1-oxo-2-octanyl}-1H-imidazol-4-yl)carbamoyl]benzenesulfonic acid

  • Molecular FormulaC32H40N4O10S
  • Average mass672.746 Da
  • Monoisotopic mass672.246521 Da
  • ChemSpider ID8592493

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(1-{(2R)-1-[(2S,4S)-4-(3,4-Dimethoxyphenoxy)-2-(methoxycarbonyl)-1-pyrrolidinyl]-1-oxo-2-octanyl}-1H-imidazol-4-yl)carbamoyl]benzenesulfonic acid [ACD/IUPAC Name]
2-[(1-{(2R)-1-[(2S,4S)-4-(3,4-Dimethoxyphenoxy)-2-(methoxycarbonyl)-1-pyrrolidinyl]-1-oxo-2-octanyl}-1H-imidazol-4-yl)carbamoyl]benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 2-[(1-{(2R)-1-[(2S,4S)-4-(3,4-diméthoxyphénoxy)-2-(méthoxycarbonyl)-1-pyrrolidinyl]-1-oxo-2-octanyl}-1H-imidazol-4-yl)carbamoyl]benzènesulfonique [French] [ACD/IUPAC Name]
L-Proline, 4-(3,4-dimethoxyphenoxy)-1-[(2R)-1-oxo-2-[4-[(2-sulfobenzoyl)amino]-1H-imidazol-1-yl]octyl]-, methyl ester, (4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 171.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 495.3±7.0 cm3

Click to predict properties on the Chemicalize site


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