(1S,9S)-9-{[(1S)-1-Carboxy-3-Phenylpropyl]Amino}-6,10-Dioxooctahydro-6H-Pyridazino[1,2-A][1,2]Diazepine-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H25N3O6
IUPAC Name (4s,7s)-7-[[(1s)-1-carboxy-3-phenyl-propyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a]diazepine-4-carboxylic acid
Molecular Mass 403.429 g·mol−1
Heat of Formation -933.2 ± 16.7 kJ·mol−1
Dipole Moment 1.79 ± 1.08 D
Volume 465.76 Å 3
Surface Area 379.44 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,9s)-9-[[(1s)-1-carboxy-3-phenyl-propyl]amino]-6,10-diketo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(1s)-1-carboxy-3-phenyl-propyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(1s)-1-carboxy-3-phenylpropyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(2s)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid
  • (1s,9s)-9-[[(2s)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a]diazepine-1-carboxylic acid
  • 6h-pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-carboxy-3-phenylpropyl)amino)octahydro-6,10-dioxo-, (1s-(1alpha,9alpha(r*)))-
  • ro 31-2201
  • ro-31-2201
CAS Number(s)
  • 88851-65-4
InChIKey FMJAOLLMTCVYNI-JYJNAYRXSA-N
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