ChemSpider 2D Image | 4-({[4-(4-Hydroxybutyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C31H42N4O7

4-({[4-(4-Hydroxybutyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid

  • Molecular FormulaC31H42N4O7
  • Average mass582.688 Da
  • Monoisotopic mass582.305359 Da
  • ChemSpider ID24644702

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperazinepentanoic acid, γ-[[[4-(4-hydroxybutyl)-6-phenyl-2-pyridinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]- [ACD/Index Name]
4-({[4-(4-Hydroxybutyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
4-({[4-(4-Hydroxybutyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
Acide 4-({[4-(4-hydroxybutyl)-6-phényl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-pipérazinyl}pentanoïque [French] [ACD/IUPAC Name]
(4S)-4-({[4-(4-Hydroxybutyl)-6-phenylpyridin-2-yl]carbonyl}-amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic Acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 811.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 444.8±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 155.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 49.86
ACD/KOC (pH 5.5): 283.64
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.48
Polar Surface Area: 149 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 474.6±3.0 cm3

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