ChemSpider 2D Image | 4-[({4-[3-(Isobutylamino)propyl]-6-phenyl-2-pyridinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C34H49N5O6

4-[({4-[3-(Isobutylamino)propyl]-6-phenyl-2-pyridinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid

  • Molecular FormulaC34H49N5O6
  • Average mass623.783 Da
  • Monoisotopic mass623.368286 Da
  • ChemSpider ID24645691

  • 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-[(2-methylpropyl)amino]propyl]-6-phenyl-2-pyridinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]- [ACD/Index Name]
4-[({4-[3-(Isobutylamino)propyl]-6-phenyl-2-pyridinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
4-[({4-[3-(Isobutylamino)propyl]-6-phenyl-2-pyridinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
Acide 4-[({4-[3-(isobutylamino)propyl]-6-phényl-2-pyridinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-pipérazinyl}pentanoïque [French] [ACD/IUPAC Name]
(4S)-4-[({4-[3-(Isobutylamino)propyl]-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: 805.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 440.9±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 171.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 6.93
ACD/KOC (pH 5.5): 26.58
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 28.34
Polar Surface Area: 141 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 535.8±3.0 cm3

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