Analyte Name

Boceprevir metabolite M4 tert-butyl-d9 methyl ester

CAS Number

1158083-48-7

Molecular Formula

C20 2H9 H26 N3 O4

Molecular Weight

390.57

Accurate Mass

390.3192

SMILES

[2H]C([2H])([2H])C(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C)C(C)(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]

InChI

InChI=1S/C20H35N3O4/c1-18(2,3)14(21-17(26)22-19(4,5)6)15(24)23-10-11-12(20(11,7)8)13(23)16(25)27-9/h11-14H,10H2,1-9H3,(H2,21,22,26)/t11-,12-,13-,14+/m0/s1/i4D3,5D3,6D3

IUPAC

methyl (1R,2S,5S)-3-[(2S)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

Unlabelled CAS Number

394735-27-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled; Metabolite; API

Product Format

Neat