Analyte Name

Eluxadoline Dihydrochloride

CAS Number

864825-13-8

Molecular Formula

C32 H35 N5 O5 . 2 Cl H

Molecular Weight

642.573

Accurate Mass

641.217

SMILES

Cl.Cl.COc1ccc(CN([C@@H](C)c2nc(c[nH]2)c3ccccc3)C(=O)[C@@H](N)Cc4c(C)cc(cc4C)C(=O)N)cc1C(=O)O

InChI

InChI=1S/C32H35N5O5.2ClH/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;;/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);2*1H/t20-,26-;;/m0../s1

IUPAC

5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;dihydrochloride

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat