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

Systemtic Name: [(2S)-1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Openeye Name: [(1S)-2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate CAS Name: (5S,7R)-3-acetamido-1-adamantanecarboxylic acid [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-acetamidoadamantane-1-carboxylic acid [(1S)-2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H26ClN3O6 MolecularWeight: 463.91134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C23CC4CC(C2)CC(C4)(C3)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)NC(=O)C

InChI

InChI=1S/C22H26ClN3O6/c1-12(19(28)24-18-6-16(26(30)31)3-4-17(18)23)32-20(29)21-7-14-5-15(8-21)10-22(9-14,11-21)25-13(2)27/h3-4,6,12,14-15H,5,7-11H2,1-2H3,(H,24,28)(H,25,27)/t12-,14-,15+,21?,22?/m0/s1