[2-[[3-[1-[[2-(dihydroxyboranyl)-5-fluoranyl-phenyl]methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluoranyl-phenyl]boronic acid

Systemtic Name: [2-[[3-[1-[[2-(dihydroxyboranyl)-5-fluoranyl-phenyl]methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluoranyl-phenyl]boronic acid Openeye Name: [2-[[3-[1-[(2-borono-5-fluoro-phenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluoro-phenyl]boronic acid CAS Name: [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[[3-[(2-methyl-1-oxoprop-2-enyl)amino]propylamino]-oxomethyl]-3-pyridin-1-iumyl]-1-pyridin-1-iumyl]methyl]-4-fluorophenyl]boronic acid IUPAC Name: [2-[[3-[1-[(2-borono-5-fluorophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluorophenyl]boronic acid Traditional Name: [2-[[3-[1-(2-borono-5-fluoro-benzyl)-5-(3-methacrylamidopropylcarbamoyl)pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]-4-fluoro-phenyl]boronic acid Formula: C32H34B2F2N4O6+2 MolecularWeight: 630.254366

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=C(C=C(C=C1)F)C[N+]2=CC=CC(=C2)C3=CC(=C[N+](=C3)CC4=C(C=CC(=C4)F)B(O)O)C(=O)NCCCNC(=O)C(=C)C)(O)O

Isomeric SMILES

B(C1=C(C=C(C=C1)F)C[N+]2=CC=CC(=C2)C3=CC(=C[N+](=C3)CC4=C(C=CC(=C4)F)B(O)O)C(=O)NCCCNC(=O)C(=C)C)(O)O

InChI

InChI=1S/C32H32B2F2N4O6/c1-21(2)31(41)37-10-4-11-38-32(42)26-13-23(17-40(20-26)19-25-15-28(36)7-9-30(25)34(45)46)22-5-3-12-39(16-22)18-24-14-27(35)6-8-29(24)33(43)44/h3,5-9,12-17,20,43-46H,1,4,10-11,18-19H2,2H3/p+2