Analyte Name

4-(((1-(3-(N-(t-Butoxycarbonyl)-N-methylglycyloxy)methyl)pyridin-2-yl(methyl)carbamoyl)oxy)ethyl)-1-(2R,3R)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)2-hydroxybutyl1-(1,2,4-triazol) Iodide

CAS Number

338990-64-0

Molecular Formula

C40H43F2IN8O7S

Molecular Weight

944.79

Accurate Mass

944.2

SMILES

C[C@@H](C1=NC(C2=CC=C(C=C2)C#N)=CS1)[C@@](O)(C3=C(C=CC(F)=C3)F)CN4C=[N+](C=N4)C(C)OC(N(C5=C(C=CC=N5)COC(CN(C)C(OC(C)(C)C)=O)=O)C)=O.[I-]

InChI

InChI=1S/C40H43F2N8O7S.HI/c1-25(36-46-33(21-58-36)28-12-10-27(18-43)11-13-28)40(54,31-17-30(41)14-15-32(31)42)22-50-24-49(23-45-50)26(2)56-38(53)48(7)35-29(9-8-16-44-35)20-55-34(51)19-47(6)37(52)57-39(3,4)5;/h8-17,21,23-26,54H,19-20,22H2,1-7H3;1H/q+1;/p-1/t25-,26?,40+;/m0./s1

IUPAC

[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;iodide

Alternate CAS Number

741241-71-4

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat