Analyte Name

Grazoprevir-D4 (MK 5172-D4)

Molecular Formula

C38 D4 H46 N6 O9 S

Molecular Weight

770.928

Accurate Mass

770.361

SMILES

[2H]C1([2H])C(C1([2H])[2H])S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCCc6nc7ccc(OC)cc7nc6O4)C(C)(C)C

InChI

InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1/i13D2,14D2

IUPAC

(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(2,2,3,3-tetradeuteriocyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-27-carboxamide

Unlabelled CAS Number

1350514-68-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat