1-[2,6-bis(azanyl)hexanoyl]-2-(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)pyrrolidine-2-carboxylic acid dihydrate

Systemtic Name: 1-[2,6-bis(azanyl)hexanoyl]-2-(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)pyrrolidine-2-carboxylic acid dihydrate Openeye Name: 2-(1-carboxy-3-phenyl-propyl)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid dihydrate CAS Name: 1-(2,6-diamino-1-oxohexyl)-2-(1-hydroxy-1-oxo-4-phenylbutan-2-yl)-2-pyrrolidinecarboxylic acid dihydrate IUPAC Name: 1-(2,6-diaminohexanoyl)-2-(1-hydroxy-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxylic acid dihydrate Traditional Name: 2-(1-carboxy-3-phenyl-propyl)-1-(2,6-diaminohexanoyl)proline dihydrate Formula: C21H35N3O7 MolecularWeight: 441.5185

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CCCCN)N)(C(CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O

Isomeric SMILES

C1CC(N(C1)C(=O)C(CCCCN)N)(C(CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O

InChI

InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-17(23)18(25)24-14-6-12-21(24,20(28)29)16(19(26)27)11-10-15-7-2-1-3-8-15;;/h1-3,7-8,16-17H,4-6,9-14,22-23H2,(H,26,27)(H,28,29);2*1H2