ChemSpider 2D Image | (4S)-4-[({6-[(1-Methyl-4-piperidinyl)methoxy]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid | C33H46N6O7

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

  • Molecular FormulaC33H46N6O7
  • Average mass638.754 Da
  • Monoisotopic mass638.342773 Da
  • ChemSpider ID24634212

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-[({6-[(1-Methyl-4-piperidinyl)methoxy]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentanoic acid [ACD/IUPAC Name]
(4S)-4-[({6-[(1-Methyl-4-piperidinyl)methoxy]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]-1-piperazinyl}pentansäure [German] [ACD/IUPAC Name]
1-Piperazinepentanoic acid, γ-[[[6-[(1-methyl-4-piperidinyl)methoxy]-2-phenyl-4-pyrimidinyl]carbonyl]amino]-δ-oxo-4-[(pentyloxy)carbonyl]-, (γS)- [ACD/Index Name]
Acide (4S)-4-[({6-[(1-méthyl-4-pipéridinyl)méthoxy]-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: 780.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.7±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 169.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.13
Polar Surface Area: 155 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 522.0±3.0 cm3

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