ChemSpider 2D Image | N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-3a,4,5,6,7,8-hexahydro-1H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]alanine | C25H36N6O6S

N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-3a,4,5,6,7,8-hexahydro-1H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]alanine

  • Molecular FormulaC25H36N6O6S
  • Average mass548.655 Da
  • Monoisotopic mass548.241699 Da
  • ChemSpider ID8047917

More details:

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

Alanine, 3-[[[3a,4,5,6,7,8-hexahydro-4-oxo-5-[2-(4-piperidinyl)ethyl]-1H-pyrazolo[1,5-a][1,4]diazepin-2-yl]carbonyl]amino]-N-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-3a,4,5,6,7,8-hexahydro-1H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]alanin [German] [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-3a,4,5,6,7,8-hexahydro-1H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]alanine [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]-3-[({4-oxo-5-[2-(4-pipéridinyl)éthyl]-3a,4,5,6,7,8-hexahydro-1H-pyrazolo[1,5-a][1,4]diazépin-2-yl}carbonyl)amino]alanine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 387.7±5.0 cm3

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