1-[2-[1-(2,2-dimethylpropyl)-7-ethanoyl-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[2-[1-(2,2-dimethylpropyl)-7-ethanoyl-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[2-[7-acetyl-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid CAS Name: 1-[2-[7-acetyl-1-(2,2-dimethylpropyl)-5-(1-naphthalenyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-1-oxoethyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[2-[7-acetyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid Traditional Name: 1-[2-[7-acetyl-2-keto-5-(1-naphthyl)-1-neopentyl-5H-4,1-benzothiazepin-3-yl]acetyl]isonipecotic acid Formula: C34H38N2O5S MolecularWeight: 586.74092

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC2=C(C=C1)N(C(=O)C(SC2C3=CC=CC4=CC=CC=C43)CC(=O)N5CCC(CC5)C(=O)O)CC(C)(C)C

Isomeric SMILES

CC(=O)C1=CC2=C(C=C1)N(C(=O)C(SC2C3=CC=CC4=CC=CC=C43)CC(=O)N5CCC(CC5)C(=O)O)CC(C)(C)C

InChI

InChI=1S/C34H38N2O5S/c1-21(37)24-12-13-28-27(18-24)31(26-11-7-9-22-8-5-6-10-25(22)26)42-29(32(39)36(28)20-34(2,3)4)19-30(38)35-16-14-23(15-17-35)33(40)41/h5-13,18,23,29,31H,14-17,19-20H2,1-4H3,(H,40,41)