(4S,7S,10aS)-1,5-bis(oxidanylidene)-4-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

Systemtic Name: (4S,7S,10aS)-1,5-bis(oxidanylidene)-4-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid Openeye Name: (4S,7S,10aS)-1,5-dioxo-4-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid CAS Name: (4S,7S,10aS)-4-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid IUPAC Name: (4S,7S,10aS)-1,5-dioxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid Traditional Name: (4S,7S,10aS)-1,5-diketo-4-[[(2S)-2-mercapto-3-phenyl-propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid Formula: C19H24N2O5S2 MolecularWeight: 424.53426

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N2C(C1)S(=O)CCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O

Isomeric SMILES

C1C[C@H](N2[C@H](C1)S(=O)CC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O

InChI

InChI=1S/C19H24N2O5S2/c22-17(15(27)11-12-5-2-1-3-6-12)20-13-9-10-28(26)16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,27H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-,28?/m0/s1