Analyte Name

Eluxadoline-13C,d3 Dihydrochloride

Molecular Formula

C31¹³CH34D3Cl2N5O5

Molecular Weight

646.59

Accurate Mass

645.24

SMILES

O=C(O)C1=CC(CN(C([C@@H](N)CC2=C(C)C=C(C(N)=O)C=C2C)=O)[C@H](C3=NC=C(C4=CC=CC=C4)N3)C)=CC=C1O[13C]([2H])([2H])[2H].Cl.Cl

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/i4+1D3;;

IUPAC

5-(((S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-((S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl)propanamido)methyl)-2-(methoxy-13C-d3)benzoic acid dihydrochloride

Unlabelled CAS Number

864825-13-8 (diHCl salt); 864821-90-9 (free amine)

SIL Type

Carbon, Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat