ChemSpider 2D Image | 4-({[4-(3-Methoxypropyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C31H42N4O7

4-({[4-(3-Methoxypropyl)-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 ID24644559

  • 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-(3-methoxypropyl)-6-phenyl-2-pyridinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]- [ACD/Index Name]
4-({[4-(3-Methoxypropyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
4-({[4-(3-Methoxypropyl)-6-phenyl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
Acide 4-({[4-(3-méthoxypropyl)-6-phényl-2-pyridinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-pipérazinyl}pentanoïque [French] [ACD/IUPAC Name]
(4S)-4-({[4-(3-Methoxypropyl)-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: 781.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 426.4±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 156.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 141.18
ACD/KOC (pH 5.5): 597.39
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 9.44
Polar Surface Area: 138 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 483.4±3.0 cm3

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