[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1-adamantylamino)-2-oxoethyl]thio]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C27H36N2O4S MolecularWeight: 484.65074

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H36N2O4S/c30-24(28-27-14-19-11-20(15-27)13-21(12-19)16-27)18-34-23-8-4-3-7-22(23)26(32)33-17-25(31)29-9-5-1-2-6-10-29/h3-4,7-8,19-21H,1-2,5-6,9-18H2,(H,28,30)