[(2R)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

Systemtic Name: [(2R)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Openeye Name: [(1R)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate CAS Name: (5S,7R)-3-acetamido-1-adamantanecarboxylic acid [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-acetamidoadamantane-1-carboxylic acid [(1R)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C23H27N3O4 MolecularWeight: 409.47818

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)C23CC4CC(C2)CC(C4)(C3)NC(=O)C

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)NC(=O)C

InChI

InChI=1S/C23H27N3O4/c1-14(20(28)25-19-6-4-3-5-18(19)12-24)30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-11,13H2,1-2H3,(H,25,28)(H,26,27)/t14-,16-,17+,22?,23?/m1/s1