2?-Dihydro Boceprevir-d9 (Boceprevir Metabolite M28-d9+M31-d9 (Mixture of Diastereomers))

Analyte Name

2'-dihydro Boceprevir amide-tert-butyl-d9

CAS Number

1373318-85-4

Molecular Formula

C27 D9 H38 N5 O5

Molecular Weight

530.75

Accurate Mass

530.4142

SMILES

[2H]C([2H])([2H])C(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(=O)N)C2(C)C)C(C)(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]

InChI

InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1/i4D3,5D3,6D3

IUPAC

(1R,2S,5S)-N-[(1S,2R)-3-amino-1-(cyclobutylmethyl)-2-hydroxy-3-oxo-propyl]-3-[(2S)-3,3-dimethyl-2-[[2,2,2-trideuterio-1,1-bis(trideuteriomethyl)ethyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

Unlabelled CAS Number

Undefined stereochemistry: 394735-28-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite; Stable Isotope Labelled

Product Format

Neat