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

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Properties Simple | Detailed

Formula C25H34N6O6S
IUPAC Name carbon dioxide; cyanomethyl(methylidyne)ammonium; 2-(oxomethylene)-5-[2-(4-pyridyl)ethynyl]-8h-pyrazolo[1,5-a][1,4]diazepin-4-one; sulfur dioxide
Molecular Mass 546.639 g·mol−1
Heat of Formation -814.6 ± 16.7 kJ·mol−1
Dipole Moment 9.02 ± 1.08 D
Volume 636.03 Å 3
Surface Area 536.53 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6h-pyrazolo[1,5-a][1,4]diazepin-2-yl]carbonylamino]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
  • (2s)-2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-[2-(4-piperidyl)ethyl]7,8-dihydro-6h-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
  • (2s)-2-[(4-methylphenyl)sulfonylamino]-3-[[oxo-[4-oxo-5-[2-(4-piperidinyl)ethyl]-7,8-dihydro-6h-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]amino]propanoic acid
  • (2s)-3-[[4-keto-5-[2-(4-piperidyl)ethyl]7,8-dihydro-6h-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propionic acid
  • 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)-
CAS Number(s)
  • 163212-43-9
InChIKey YLFFZEQHDMFOEC-NRFANRHFSA-N
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