1-[2-[1-(2,2-dimethylpropyl)-7-methyl-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-methyl-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[2-[1-(2,2-dimethylpropyl)-7-methyl-5-(1-naphthyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid CAS Name: 1-[2-[1-(2,2-dimethylpropyl)-7-methyl-5-(1-naphthalenyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]-1-oxoethyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[2-[1-(2,2-dimethylpropyl)-7-methyl-5-naphthalen-1-yl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid Traditional Name: 1-[2-[2-keto-7-methyl-5-(1-naphthyl)-1-neopentyl-5H-4,1-benzothiazepin-3-yl]acetyl]isonipecotic acid Formula: C33H38N2O4S MolecularWeight: 558.73082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=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

CC1=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/C33H38N2O4S/c1-21-12-13-27-26(18-21)30(25-11-7-9-22-8-5-6-10-24(22)25)40-28(31(37)35(27)20-33(2,3)4)19-29(36)34-16-14-23(15-17-34)32(38)39/h5-13,18,23,28,30H,14-17,19-20H2,1-4H3,(H,38,39)