tert-butyl 4-[5-[(4-acetyloxy-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-2-yl)amino]-6-ethoxy-6-oxidanylidene-hexyl]piperidine-1-carboxylate

Systemtic Name: tert-butyl 4-[5-[(4-acetyloxy-5-oxidanylidene-2-thiophen-2-yl-1,4-thiazepan-2-yl)amino]-6-ethoxy-6-oxidanylidene-hexyl]piperidine-1-carboxylate Openeye Name: tert-butyl 4-[5-[[4-acetoxy-5-oxo-2-(2-thienyl)-1,4-thiazepan-2-yl]amino]-6-ethoxy-6-oxo-hexyl]piperidine-1-carboxylate CAS Name: 4-[5-[(4-acetyloxy-5-oxo-2-thiophen-2-yl-1,4-thiazepan-2-yl)amino]-6-ethoxy-6-oxohexyl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[5-[(4-acetyloxy-5-oxo-2-thiophen-2-yl-1,4-thiazepan-2-yl)amino]-6-ethoxy-6-oxohexyl]piperidine-1-carboxylate Traditional Name: 4-[5-[[4-acetoxy-5-keto-2-(2-thienyl)-1,4-thiazepan-2-yl]amino]-6-ethoxy-6-keto-hexyl]piperidine-1-carboxylic acid tert-butyl ester Formula: C29H45N3O7S2 MolecularWeight: 611.8135

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCCCC1CCN(CC1)C(=O)OC(C)(C)C)NC2(CN(C(=O)CCS2)OC(=O)C)C3=CC=CS3

Isomeric SMILES

CCOC(=O)C(CCCCC1CCN(CC1)C(=O)OC(C)(C)C)NC2(CN(C(=O)CCS2)OC(=O)C)C3=CC=CS3

InChI

InChI=1S/C29H45N3O7S2/c1-6-37-26(35)23(11-8-7-10-22-13-16-31(17-14-22)27(36)38-28(3,4)5)30-29(24-12-9-18-40-24)20-32(39-21(2)33)25(34)15-19-41-29/h9,12,18,22-23,30H,6-8,10-11,13-17,19-20H2,1-5H3