N-((1S,9S)-1-Carboxy-10-Oxoperhydropyridazino-[1,2-A][1,2]Diazepin-9-Yl)-4-Phenyl-L-Homoalanine

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Properties Simple | Detailed

Formula C20H27N3O5
IUPAC Name (4s,7s,11r)-7-[[(1s)-1-carboxy-3-phenyl-propyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
Molecular Mass 389.445 g·mol−1
Heat of Formation -803.7 ± 16.7 kJ·mol−1
Dipole Moment 6.21 ± 1.08 D
Volume 468.94 Å 3
Surface Area 369.04 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,9s)-9-[[(1s)-1-carboxy-3-phenyl-propyl]amino]-10-keto-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(1s)-1-carboxy-3-phenyl-propyl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(1s)-1-carboxy-3-phenylpropyl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(2s)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(2s)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid
  • cilazaprilat
  • cilazaprilat [ban:inn]
  • cilazaprilatum [latin]
  • n-((1s,9s)-1-carboxy-10-oxoperhydropyridazino-(1,2-alpha)(1,2)diazepin-9-yl)-4-phenyl-l-homoalanine
  • ro 31-3113
CAS Number(s)
  • 90139-06-3
InChIKey UVAUYSRYXACKSC-ULQDDVLXSA-N
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