ChemSpider 2D Image | (4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-5-oxo-4-({[2-phenyl-6-(4-pyridinyl)-4-pyrimidinyl]carbonyl}amino)pentanoic acid | C28H30N6O6

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

  • Molecular FormulaC28H30N6O6
  • Average mass546.574 Da
  • Monoisotopic mass546.222656 Da
  • ChemSpider ID10174034

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-5-oxo-4-({[2-phenyl-6-(4-pyridinyl)-4-pyrimidinyl]carbonyl}amino)pentanoic acid [ACD/IUPAC Name]
(4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-5-oxo-4-({[2-phenyl-6-(4-pyridinyl)-4-pyrimidinyl]carbonyl}amino)pentansäure [German] [ACD/IUPAC Name]
1-Piperazinepentanoic acid, 4-(ethoxycarbonyl)-δ-oxo-γ-[[[2-phenyl-6-(4-pyridinyl)-4-pyrimidinyl]carbonyl]amino]-, (γS)- [ACD/Index Name]
Acide (4S)-5-[4-(éthoxycarbonyl)-1-pipérazinyl]-5-oxo-4-({[2-phényl-6-(4-pyridinyl)-4-pyrimidinyl]carbonyl}amino)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: 760.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 413.4±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 19.27
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 413.4±3.0 cm3

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