[(2S)-1-[(4-ethanoylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [(2S)-1-[(4-ethanoylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [(1S)-2-(4-acetylanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [(1S)-2-(4-acetylanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H26BrNO4 MolecularWeight: 448.35014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C(=O)C)OC(=O)C23CC4CC(C2)CC(C4)(C3)Br

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)C)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Br

InChI

InChI=1S/C22H26BrNO4/c1-13(25)17-3-5-18(6-4-17)24-19(26)14(2)28-20(27)21-8-15-7-16(9-21)11-22(23,10-15)12-21/h3-6,14-16H,7-12H2,1-2H3,(H,24,26)/t14-,15-,16+,21?,22?/m0/s1