(4S,7S,12Br)-6-Oxo-7-{[(2S)-3-Phenyl-2-Sulfanylpropanoyl]Amino}-1,2,3,4,6,7,8,12B-Octahydropyrido[2,1-A][2]Benzazepine-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C24H26N2O4S
IUPAC Name (4s,7s,12br)-6-oxo-7-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,12b-hexahydro-1h-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Molecular Mass 438.539 g·mol−1
Heat of Formation -564.9 ± 16.7 kJ·mol−1
Dipole Moment 3.07 ± 1.08 D
Volume 520.83 Å 3
Surface Area 388.98 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,7s,12br)-6-keto-7-[[(2s)-2-mercapto-3-phenyl-propanoyl]amino]-2,3,4,7,8,12b-hexahydro-1h-pyrido[6,1-a][2]benzazepine-4-carboxylic acid
  • (4s,7s,12br)-6-oxo-7-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,12b-hexahydro-1h-pyrido[6,1-a][2]benzazepine-4-carboxylic acid
  • (4s,7s,12br)-6-oxo-7-[[(2s)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,12b-hexahydro-1h-pyrido[6,1-a][2]benzazepine-4-carboxylic acid
  • (4s,7s,12br)-7-[[(2s)-2-mercapto-1-oxo-3-phenylpropyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1h-pyrido[6,1-a][2]benzazepine-4-carboxylic acid
  • (4s-(4alpha,7alpha(r*),12bbeta))-1,2,3,4,6,7,8,12b-octahydro-7-((2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxopyrido(2,1-a)(2)benzazepine-4-carboxylic acid
  • mdl 100,173
  • mdl 100173
  • mdl 101,628
  • pyrido(2,1-a)(2)benzazepine-4-carboxylic acid, 1,2,3,4,6,7,8,12b-octahydro-7-((2-mercapto-1-oxo-3-phenylpropyl)amino)-6-oxo-, (4s-(4alpha,7alpha(r*),12bbeta))-
CAS Number(s)
  • 142695-09-8
InChIKey RIWRWPXUDHZKIO-WOZUAGRISA-N
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