(2S)-1-[(2S)-6-azaniumyl-2-[[(2R)-1-oxidanidyl-1-oxidanylidene-4-phenyl-butan-2-yl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate

Systemtic Name: (2S)-1-[(2S)-6-azaniumyl-2-[[(2R)-1-oxidanidyl-1-oxidanylidene-4-phenyl-butan-2-yl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate Openeye Name: (2S)-1-[(2S)-6-azaniumyl-2-[[(1R)-1-carboxylato-3-phenyl-propyl]ammonio]hexanoyl]pyrrolidine-2-carboxylate CAS Name: (2S)-1-[(2S)-6-ammonio-2-[[(2R)-1-oxido-1-oxo-4-phenylbutan-2-yl]ammonio]-1-oxohexyl]-2-pyrrolidinecarboxylate IUPAC Name: (2S)-1-[(2S)-6-azaniumyl-2-[[(2R)-1-oxido-1-oxo-4-phenylbutan-2-yl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate Traditional Name: (2S)-1-[(2S)-6-ammonio-2-[[(1R)-1-carboxylato-3-phenyl-propyl]ammonio]hexanoyl]pyrrolidine-2-carboxylate Formula: C21H31N3O5 MolecularWeight: 405.48794

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CCCC[NH3+])[NH2+]C(CCC2=CC=CC=C2)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCC[NH3+])[NH2+][C@H](CCC2=CC=CC=C2)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17+,18-/m0/s1