[2-oxidanylidene-2-(3-phenylsulfanylpropanoylamino)ethyl] 3-bromanyladamantane-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropanoylamino)ethyl] 3-bromanyladamantane-1-carboxylate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 3-bromoadamantane-1-carboxylate CAS Name: 3-bromo-1-adamantanecarboxylic acid [2-oxo-2-[[1-oxo-3-(phenylthio)propyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 3-bromoadamantane-1-carboxylate Traditional Name: 3-bromoadamantane-1-carboxylic acid [2-keto-2-[3-(phenylthio)propanoylamino]ethyl] ester Formula: C22H26BrNO4S MolecularWeight: 480.41514

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Br)C(=O)OCC(=O)NC(=O)CCSC4=CC=CC=C4

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)Br)C(=O)OCC(=O)NC(=O)CCSC4=CC=CC=C4

InChI

InChI=1S/C22H26BrNO4S/c23-22-11-15-8-16(12-22)10-21(9-15,14-22)20(27)28-13-19(26)24-18(25)6-7-29-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2,(H,24,25,26)