Daclatasvir RRSS Isomer-d3

Analyte Name

Daclatasvir RRSS Isomer-d3

Molecular Formula

C40H47D3N8O6

Molecular Weight

741.91

Accurate Mass

741.4

SMILES

O=C([C@H](C(C)C)NC(OC([2H])([2H])[2H])=O)N(CCC1)[C@H]1C(N2)=NC=C2C3=CC=C(C4=CC=C(C5=CN=C([C@H]6N(C([C@@H](NC(OC)=O)C(C)C)=O)CCC6)N5)C=C4)C=C3

InChI

InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32+,33-,34-/m0/s1/i5D3/t31-,32+,33+,34+/m1

IUPAC

methyl-d3 ((S)-1-((R)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate

Alternate CAS Number

1916512-45-2

Unlabelled CAS Number

1009117-94-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat