[2-[4-(1-adamantyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 2-benzamido-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: [2-[4-(1-adamantyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 2-benzamido-3-(phenylmethylsulfanyl)propanoate Openeye Name: [2-[4-(1-adamantyl)piperazin-1-yl]-2-oxo-ethyl] 2-benzamido-3-benzylsulfanyl-propanoate CAS Name: 2-benzamido-3-(phenylmethylthio)propanoic acid [2-[4-(1-adamantyl)-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(1-adamantyl)piperazin-1-yl]-2-oxoethyl] 2-benzamido-3-benzylsulfanylpropanoate Traditional Name: 2-benzamido-3-(benzylthio)propionic acid [2-[4-(1-adamantyl)piperazino]-2-keto-ethyl] ester Formula: C33H41N3O4S MolecularWeight: 575.76134

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)COC(=O)C(CSCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CN(CCN1C(=O)COC(=O)C(CSCC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C33H41N3O4S/c37-30(35-11-13-36(14-12-35)33-18-25-15-26(19-33)17-27(16-25)20-33)21-40-32(39)29(23-41-22-24-7-3-1-4-8-24)34-31(38)28-9-5-2-6-10-28/h1-10,25-27,29H,11-23H2,(H,34,38)