Analyte Name

Daclatasvir SRSR Isomer-d3

Molecular Formula

C40 D3 H47 N8 O6

Molecular Weight

741.894

Accurate Mass

741.404

SMILES

[2H]C([2H])([2H])OC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C

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+/i5D3/m0/s1

IUPAC

trideuteriomethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Unlabelled CAS Number

1417333-63-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat