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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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