[2-[1-[1-[2-[2,5-bis(fluoranyl)phenyl]-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-oxidanyl-butyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-6-methyl-phenyl]methyl 2-(methylamino)ethanoate

Systemtic Name: [2-[1-[1-[2-[2,5-bis(fluoranyl)phenyl]-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-oxidanyl-butyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methyl-amino]-6-methyl-phenyl]methyl 2-(methylamino)ethanoate Openeye Name: [2-[1-[1-[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]-6-methyl-phenyl]methyl 2-(methylamino)acetate CAS Name: 2-(methylamino)acetic acid [2-[[1-[1-[3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxy-oxomethyl]-methylamino]-6-methylphenyl]methyl ester IUPAC Name: [2-[1-[1-[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]-6-methylphenyl]methyl 2-(methylamino)acetate Traditional Name: 2-(methylamino)acetic acid [2-[1-[1-[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]-6-methyl-benzyl] ester Formula: C37H38F2N7O5S+ MolecularWeight: 730.803326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N(C)C(=O)OC(C)[N+]2=CN(N=C2)CC(C3=C(C=CC(=C3)F)F)(C(C)C4=NC(=CS4)C5=CC=C(C=C5)C#N)O)COC(=O)CNC

Isomeric SMILES

CC1=C(C(=CC=C1)N(C)C(=O)OC(C)[N+]2=CN(N=C2)CC(C3=C(C=CC(=C3)F)F)(C(C)C4=NC(=CS4)C5=CC=C(C=C5)C#N)O)COC(=O)CNC

InChI

InChI=1S/C37H38F2N7O5S/c1-23-7-6-8-33(29(23)18-50-34(47)17-41-4)44(5)36(48)51-25(3)45-21-42-46(22-45)20-37(49,30-15-28(38)13-14-31(30)39)24(2)35-43-32(19-52-35)27-11-9-26(16-40)10-12-27/h6-15,19,21-22,24-25,41,49H,17-18,20H2,1-5H3/q+1