ChemSpider 2D Image | (4S)-4-({[6-(4-Methyl-1-piperazinyl)-2-phenyl-4-pyrimidinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C31H43N7O6

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

  • Molecular FormulaC31H43N7O6
  • Average mass609.716 Da
  • Monoisotopic mass609.327454 Da
  • ChemSpider ID24628578

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-({[6-(4-Methyl-1-piperazinyl)-2-phenyl-4-pyrimidinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
(4S)-4-({[6-(4-Methyl-1-piperazinyl)-2-phenyl-4-pyrimidinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
1-Piperazinepentanoic acid, γ-[[[6-(4-methyl-1-piperazinyl)-2-phenyl-4-pyrimidinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]-, (γS)- [ACD/Index Name]
Acide (4S)-4-({[6-(4-méthyl-1-pipérazinyl)-2-phényl-4-pyrimidinyl]carbonyl}amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-pipérazinyl}pentanoïque [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: 776.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.5±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 162.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.77
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 487.8±3.0 cm3

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