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Search term: ROLMTGVOFXTOBM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S)-3-(1,3-Benzodioxol-5-yl)-3-({[(2S)-1-{4-[4-(benzyloxy)-3-methoxybenzyl]-1-piperazinyl}-1-oxo-2-hexanyl]carbamoyl}amino)propanoic acid | C36H44N4O8

(3S)-3-(1,3-Benzodioxol-5-yl)-3-({[(2S)-1-{4-[4-(benzyloxy)-3-methoxybenzyl]-1-piperazinyl}-1-oxo-2-hexanyl]carbamoyl}amino)propanoic acid

  • Molecular FormulaC36H44N4O8
  • Average mass660.757 Da
  • Monoisotopic mass660.315918 Da
  • ChemSpider ID8093365

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-(1,3-Benzodioxol-5-yl)-3-({[(2S)-1-{4-[4-(benzyloxy)-3-methoxybenzyl]-1-piperazinyl}-1-oxo-2-hexanyl]carbamoyl}amino)propanoic acid [ACD/IUPAC Name]
(3S)-3-(1,3-Benzodioxol-5-yl)-3-({[(2S)-1-{4-[4-(benzyloxy)-3-methoxybenzyl]-1-piperazinyl}-1-oxo-2-hexanyl]carbamoyl}amino)propansäure [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-propanoic acid, β-[[[[(1S)-1-[[4-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-1-piperazinyl]carbonyl]pentyl]amino]carbonyl]amino]-, (βS)- [ACD/Index Name]
Acide (3S)-3-(1,3-benzodioxol-5-yl)-3-({[(2S)-1-{4-[4-(benzyloxy)-3-méthoxybenzyl]-1-pipérazinyl}-1-oxo-2-hexanyl]carbamoyl}amino)propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 855.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 471.1±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 178.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 32.14
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 139 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 521.3±3.0 cm3

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