4-[[4-morpholin-4-yl-4-oxidanylidene-2-[(phenylmethyl)sulfonylmethyl]butanoyl]amino]-3-oxidanyl-azepane-1-carboxylic acid

Systemtic Name: 4-[[4-morpholin-4-yl-4-oxidanylidene-2-[(phenylmethyl)sulfonylmethyl]butanoyl]amino]-3-oxidanyl-azepane-1-carboxylic acid Openeye Name: 4-[[2-(benzylsulfonylmethyl)-4-morpholino-4-oxo-butanoyl]amino]-3-hydroxy-azepane-1-carboxylic acid CAS Name: 3-hydroxy-4-[[4-(4-morpholinyl)-1,4-dioxo-2-[(phenylmethyl)sulfonylmethyl]butyl]amino]-1-azepanecarboxylic acid IUPAC Name: 4-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-hydroxyazepane-1-carboxylic acid Traditional Name: 4-[[2-(benzylsulfonylmethyl)-4-keto-4-morpholino-butanoyl]amino]-3-hydroxy-azepane-1-carboxylic acid Formula: C23H33N3O8S MolecularWeight: 511.58842

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(CN(C1)C(=O)O)O)NC(=O)C(CC(=O)N2CCOCC2)CS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C1CC(C(CN(C1)C(=O)O)O)NC(=O)C(CC(=O)N2CCOCC2)CS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C23H33N3O8S/c27-20-14-26(23(30)31)8-4-7-19(20)24-22(29)18(13-21(28)25-9-11-34-12-10-25)16-35(32,33)15-17-5-2-1-3-6-17/h1-3,5-6,18-20,27H,4,7-16H2,(H,24,29)(H,30,31)