ChemSpider 2D Image | (4S)-4-{[(6-{4-[(Diethylamino)methyl]-1-piperidinyl}-2-phenyl-4-pyrimidinyl)carbonyl]amino}-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C36H53N7O6

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

  • Molecular FormulaC36H53N7O6
  • Average mass679.849 Da
  • Monoisotopic mass679.405762 Da
  • ChemSpider ID24630200

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-{[(6-{4-[(Diethylamino)methyl]-1-piperidinyl}-2-phenyl-4-pyrimidinyl)carbonyl]amino}-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
(4S)-4-{[(6-{4-[(Diethylamino)methyl]-1-piperidinyl}-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-[(diethylamino)methyl]-1-piperidinyl]-2-phenyl-4-pyrimidinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]-, (γS)- [ACD/Index Name]
Acide (4S)-4-{[(6-{4-[(diéthylamino)méthyl]-1-pipéridinyl}-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: 1.2±0.1 g/cm3
Boiling Point: 809.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 443.3±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 185.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 10.72
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 11.49
Polar Surface Area: 149 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 571.1±3.0 cm3

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