ChemSpider 2D Image | N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]-L-alanine | C25H34N6O6S

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

  • Molecular FormulaC25H34N6O6S
  • Average mass546.639 Da
  • Monoisotopic mass546.226074 Da
  • ChemSpider ID135716

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alanine, N-[(4-methylphenyl)sulfonyl]-3-[[[5,6,7,8-tetrahydro-4-oxo-5-[2-(4-piperidinyl)ethyl]-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]carbonyl]amino]- [ACD/Index Name]
N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]-L-alanin [German] [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]-3-[({4-oxo-5-[2-(4-piperidinyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}carbonyl)amino]-L-alanine [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]-3-[({4-oxo-5-[2-(4-pipéridinyl)éthyl]-5,6,7,8-tétrahydro-4H-pyrazolo[1,5-a][1,4]diazépin-2-yl}carbonyl)amino]-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-(4-METHYLBENZENESULFONAMIDO)-3-({4-OXO-5-[2-(PIPERIDIN-4-YL)ETHYL]-6H,7H,8H-PYRAZOLO[1,5-A][1,4]DIAZEPIN-2-YL}FORMAMIDO)PROPANOIC ACID
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
(S)-3-{[4-Oxo-5-(2-piperidin-4-yl-ethyl)-5,6,7,8-tetrahydro-4H-1,5,8a-triaza-azulene-2-carbonyl]-amino}-2-(toluene-4-sulfonylamino)-propionic acid
163212-43-9 [RN]
3-{[4-Oxo-5-(2-piperidin-4-yl-ethyl)-5,6,7,8-tetrahydro-4H-1,5,8a-triaza-azulene-2-carbonyl]-amino}-2-(toluene-4-sulfonylamino)-propionic acid (L-738167)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL298655/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 140.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 369.3±7.0 cm3

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