1-((2S,3R)-3-(4-(4-Cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((N-methyl-N-(methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)glycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium

Analyte Name

1-((2S,3R)-3-(4-(4-Cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((N-methyl-N-(methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)glycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium

Molecular Formula

C46 H48 F2 N11 O8 S

Molecular Weight

953.00403

Accurate Mass

952.3371

SMILES

O=C(N(C)C1=NC=CC=C1COC(CN(C(N(C)C2=C(COC(CNC)=O)C=CC=N2)=O)C)=O)OC([N+]3=CN(C[C@](O)([C@H](C4=NC(C5=CC=C(C#N)C=C5)=CS4)C)C6=CC(F)=CC=C6F)N=C3)C

InChI

InChI=1S/C46H48F2N11O8S/c1-29(43-54-38(25-68-43)32-13-11-31(20-49)12-14-32)46(64,36-19-35(47)15-16-37(36)48)26-59-28-58(27-53-59)30(2)67-45(63)57(6)42-34(10-8-18-52-42)24-66-40(61)22-55(4)44(62)56(5)41-33(9-7-17-51-41)23-65-39(60)21-50-3/h7-19,25,27-30,50,64H,21-24,26H2,1-6H3/q+1/t29-,30?,46-/m0/s1

IUPAC

[2-[[[2-[[2-[1-[1-[(2S,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxy-butyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-3-pyridyl]methoxy]-2-oxo-ethyl]-methyl-carbamoyl]-methyl-amino]-3-pyridyl]methyl 2-(methylamino)acetate

Country of Origin

CANADA

Product Format

Neat