ChemSpider 2D Image | (4S)-4-[({6-[(2-Methoxyethyl)amino]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C29H40N6O7

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

  • Molecular FormulaC29H40N6O7
  • Average mass584.664 Da
  • Monoisotopic mass584.295837 Da
  • ChemSpider ID24630816
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-[({6-[(2-Methoxyethyl)amino]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
(4S)-4-[({6-[(2-Methoxyethyl)amino]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
1-Piperazinepentanoic acid, γ-[[[6-[(2-methoxyethyl)amino]-2-phenyl-4-pyrimidinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]-, (γS)- [ACD/Index Name]
Acide (4S)-4-[({6-[(2-méthoxyéthyl)amino]-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

Density: 1.3±0.1 g/cm3
Boiling Point: 771.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.5±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 154.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 112.46
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 163 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 463.3±3.0 cm3

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