(4S,7S,12bR)-7-[[(2S)-2-(2-morpholin-4-ylethanoylsulfanyl)-3-phenyl-propanoyl]amino]-6-oxidanylidene-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

Systemtic Name: (4S,7S,12bR)-7-[[(2S)-2-(2-morpholin-4-ylethanoylsulfanyl)-3-phenyl-propanoyl]amino]-6-oxidanylidene-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid Openeye Name: (4S,7S,12bR)-7-[[(2S)-2-(2-morpholinoacetyl)sulfanyl-3-phenyl-propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid CAS Name: (4S,7S,12bR)-7-[[(2S)-2-[[2-(4-morpholinyl)-1-oxoethyl]thio]-1-oxo-3-phenylpropyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid IUPAC Name: (4S,7S,12bR)-7-[[(2S)-2-(2-morpholin-4-ylacetyl)sulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid Traditional Name: (4S,7S,12bR)-6-keto-7-[[(2S)-2-[(2-morpholinoacetyl)thio]-3-phenyl-propanoyl]amino]-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid Formula: C30H35N3O6S MolecularWeight: 565.6804

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)SC(=O)CN5CCOCC5

Isomeric SMILES

C1C[C@@H]2C3=CC=CC=C3C[C@@H](C(=O)N2[C@@H](C1)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)SC(=O)CN5CCOCC5

InChI

InChI=1S/C30H35N3O6S/c34-27(19-32-13-15-39-16-14-32)40-26(17-20-7-2-1-3-8-20)28(35)31-23-18-21-9-4-5-10-22(21)24-11-6-12-25(30(37)38)33(24)29(23)36/h1-5,7-10,23-26H,6,11-19H2,(H,31,35)(H,37,38)/t23-,24+,25-,26-/m0/s1