(2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide

C218H236F20N28O48 — CID 161132208

IUPAC(2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCCOc1cc(F)ccc1-c1ccc(C(C)(C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)nc1.COc1nc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)ccc1-c1ccccc1OC(F)(F)F.N#Cc1nc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)ccc1-c1ccccc1OC(F)(F)F.O=C(NCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)c[n+]1[O-])[C@H](O)[C@@H](O)C(=O)N1CCCC1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)c[n+]1[O-])[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.O=C(NCc1ccc(-c2ccccc2OCCN2CCOCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C29H33F3N4O4.C27H35N3O6.C26H21F3N4O5.C25H22F3N3O6.C25H31FN2O5.C22H24F3N3O6.C22H26FN3O5.C21H22F3N3O6.C21H22F3N3O5/c30-29(31,32)28-34-21-9-4-5-10-23(21)36(28)20-14-12-18(13-15-20)17-33-26(39)24(37)25(38)27(40)35-16-6-11-22(35)19-7-2-1-3-8-19;31-24(25(32)27(34)30-11-3-4-12-30)26(33)28-19-20-7-9-21(10-8-20)22-5-1-2-6-23(22)36-18-15-29-13-16-35-17-14-29;27-26(28,29)38-21-8-4-3-7-19(21)18-10-9-17(32-20(18)11-30)12-31-24(36)22(34)23(35)25(37)33-13-15-5-1-2-6-16(15)14-33;26-25(27,28)37-20-8-4-3-7-19(20)17-9-10-18(31(36)14-17)11-29-23(34)21(32)22(33)24(35)30-12-15-5-1-2-6-16(15)13-30;1-4-33-20-15-18(26)11-12-19(20)16-7-9-17(10-8-16)25(2,3)27-23(31)21(29)22(30)24(32)28-13-5-6-14-28;1-33-20-15(14-6-2-3-7-16(14)34-22(23,24)25)9-8-13(27-20)12-26-19(31)17(29)18(30)21(32)28-10-4-5-11-28;1-2-31-18-11-15(23)6-8-17(18)14-5-7-16(24-12-14)13-25-21(29)19(27)20(28)22(30)26-9-3-4-10-26;22-21(23,24)33-16-6-2-1-5-15(16)13-7-8-14(27(32)12-13)11-25-19(30)17(28)18(29)20(31)26-9-3-4-10-26;22-21(23,24)32-16-6-2-1-5-15(16)13-7-8-14(25-11-13)12-26-19(30)17(28)18(29)20(31)27-9-3-4-10-27/h1-5,7-10,18,20,22,24-25,37-38H,6,11-17H2,(H,33,39);1-2,5-10,24-25,31-32H,3-4,11-19H2,(H,28,33);1-10,22-23,34-35H,12-14H2,(H,31,36);1-10,14,21-22,32-33H,11-13H2,(H,29,34);7-12,15,21-22,29-30H,4-6,13-14H2,1-3H3,(H,27,31);2-3,6-9,17-18,29-30H,4-5,10-12H2,1H3,(H,26,31);5-8,11-12,19-20,27-28H,2-4,9-10,13H2,1H3,(H,25,29);1-2,5-8,12,17-18,28-29H,3-4,9-11H2,(H,25,30);1-2,5-8,11,17-18,28-29H,3-4,9-10,12H2,(H,26,30)/t18?,20?,22-,24-,25-;24-,25-;22-,23-;2*21-,22-;17-,18-;19-,20-;2*17-,18-/m111111111/s1
InChIKeyUMIMTXSOAWJDRW-MVYMPTDSSA-N
MW4396.39 g/mol
LogP17.08
Rot. Bonds69

About (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide

(2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide (PubChem CID 161132208) has the molecular formula C218H236F20N28O48 and a molecular weight of 4396.39 g/mol. Its IUPAC name is (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide
PubChem CID161132208
Molecular FormulaC218H236F20N28O48
Molecular Weight4396.39 g/mol
Exact Mass4393.66
IUPAC Name(2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCCOc1cc(F)ccc1-c1ccc(C(C)(C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)nc1.COc1nc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)ccc1-c1ccccc1OC(F)(F)F.N#Cc1nc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)ccc1-c1ccccc1OC(F)(F)F.O=C(NCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)c[n+]1[O-])[C@H](O)[C@@H](O)C(=O)N1CCCC1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)c[n+]1[O-])[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.O=C(NCc1ccc(-c2ccccc2OCCN2CCOCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C29H33F3N4O4.C27H35N3O6.C26H21F3N4O5.C25H22F3N3O6.C25H31FN2O5.C22H24F3N3O6.C22H26FN3O5.C21H22F3N3O6.C21H22F3N3O5/c30-29(31,32)28-34-21-9-4-5-10-23(21)36(28)20-14-12-18(13-15-20)17-33-26(39)24(37)25(38)27(40)35-16-6-11-22(35)19-7-2-1-3-8-19;31-24(25(32)27(34)30-11-3-4-12-30)26(33)28-19-20-7-9-21(10-8-20)22-5-1-2-6-23(22)36-18-15-29-13-16-35-17-14-29;27-26(28,29)38-21-8-4-3-7-19(21)18-10-9-17(32-20(18)11-30)12-31-24(36)22(34)23(35)25(37)33-13-15-5-1-2-6-16(15)14-33;26-25(27,28)37-20-8-4-3-7-19(20)17-9-10-18(31(36)14-17)11-29-23(34)21(32)22(33)24(35)30-12-15-5-1-2-6-16(15)13-30;1-4-33-20-15-18(26)11-12-19(20)16-7-9-17(10-8-16)25(2,3)27-23(31)21(29)22(30)24(32)28-13-5-6-14-28;1-33-20-15(14-6-2-3-7-16(14)34-22(23,24)25)9-8-13(27-20)12-26-19(31)17(29)18(30)21(32)28-10-4-5-11-28;1-2-31-18-11-15(23)6-8-17(18)14-5-7-16(24-12-14)13-25-21(29)19(27)20(28)22(30)26-9-3-4-10-26;22-21(23,24)33-16-6-2-1-5-15(16)13-7-8-14(27(32)12-13)11-25-19(30)17(28)18(29)20(31)26-9-3-4-10-26;22-21(23,24)32-16-6-2-1-5-15(16)13-7-8-14(25-11-13)12-26-19(30)17(28)18(29)20(31)27-9-3-4-10-27/h1-5,7-10,18,20,22,24-25,37-38H,6,11-17H2,(H,33,39);1-2,5-10,24-25,31-32H,3-4,11-19H2,(H,28,33);1-10,22-23,34-35H,12-14H2,(H,31,36);1-10,14,21-22,32-33H,11-13H2,(H,29,34);7-12,15,21-22,29-30H,4-6,13-14H2,1-3H3,(H,27,31);2-3,6-9,17-18,29-30H,4-5,10-12H2,1H3,(H,26,31);5-8,11-12,19-20,27-28H,2-4,9-10,13H2,1H3,(H,25,29);1-2,5-8,12,17-18,28-29H,3-4,9-11H2,(H,25,30);1-2,5-8,11,17-18,28-29H,3-4,9-10,12H2,(H,26,30)/t18?,20?,22-,24-,25-;24-,25-;22-,23-;2*21-,22-;17-,18-;19-,20-;2*17-,18-/m111111111/s1
InChIKeyUMIMTXSOAWJDRW-MVYMPTDSSA-N
XLogP17.08
TPSA1051.42 Ų
H-Bond Donors27
H-Bond Acceptors56
Rotatable Bonds69
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004396.39
LogP ≤ 517.08
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1056

Analyze (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide with MolForge

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What is the IUPAC name of (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide (CID 161132208) is (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide is CCOc1cc(F)ccc1-c1ccc(C(C)(C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)nc1.COc1nc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2)ccc1-c1ccccc1OC(F)(F)F.N#Cc1nc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)ccc1-c1ccccc1OC(F)(F)F.O=C(NCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)c[n+]1[O-])[C@H](O)[C@@H](O)C(=O)N1CCCC1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)c[n+]1[O-])[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccccc2OC(F)(F)F)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.O=C(NCc1ccc(-c2ccccc2OCCN2CCOCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.
What is the InChIKey of (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide?
The InChIKey is UMIMTXSOAWJDRW-MVYMPTDSSA-N. The full InChI is InChI=1S/C29H33F3N4O4.C27H35N3O6.C26H21F3N4O5.C25H22F3N3O6.C25H31FN2O5.C22H24F3N3O6.C22H26FN3O5.C21H22F3N3O6.C21H22F3N3O5/c30-29(31,32)28-34-21-9-4-5-10-23(21)36(28)20-14-12-18(13-15-20)17-33-26(39)24(37)25(38)27(40)35-16-6-11-22(35)19-7-2-1-3-8-19;31-24(25(32)27(34)30-11-3-4-12-30)26(33)28-19-20-7-9-21(10-8-20)22-5-1-2-6-23(22)36-18-15-29-13-16-35-17-14-29;27-26(28,29)38-21-8-4-3-7-19(21)18-10-9-17(32-20(18)11-30)12-31-24(36)22(34)23(35)25(37)33-13-15-5-1-2-6-16(15)14-33;26-25(27,28)37-20-8-4-3-7-19(20)17-9-10-18(31(36)14-17)11-29-23(34)21(32)22(33)24(35)30-12-15-5-1-2-6-16(15)13-30;1-4-33-20-15-18(26)11-12-19(20)16-7-9-17(10-8-16)25(2,3)27-23(31)21(29)22(30)24(32)28-13-5-6-14-28;1-33-20-15(14-6-2-3-7-16(14)34-22(23,24)25)9-8-13(27-20)12-26-19(31)17(29)18(30)21(32)28-10-4-5-11-28;1-2-31-18-11-15(23)6-8-17(18)14-5-7-16(24-12-14)13-25-21(29)19(27)20(28)22(30)26-9-3-4-10-26;22-21(23,24)33-16-6-2-1-5-15(16)13-7-8-14(27(32)12-13)11-25-19(30)17(28)18(29)20(31)26-9-3-4-10-26;22-21(23,24)32-16-6-2-1-5-15(16)13-7-8-14(25-11-13)12-26-19(30)17(28)18(29)20(31)27-9-3-4-10-27/h1-5,7-10,18,20,22,24-25,37-38H,6,11-17H2,(H,33,39);1-2,5-10,24-25,31-32H,3-4,11-19H2,(H,28,33);1-10,22-23,34-35H,12-14H2,(H,31,36);1-10,14,21-22,32-33H,11-13H2,(H,29,34);7-12,15,21-22,29-30H,4-6,13-14H2,1-3H3,(H,27,31);2-3,6-9,17-18,29-30H,4-5,10-12H2,1H3,(H,26,31);5-8,11-12,19-20,27-28H,2-4,9-10,13H2,1H3,(H,25,29);1-2,5-8,12,17-18,28-29H,3-4,9-11H2,(H,25,30);1-2,5-8,11,17-18,28-29H,3-4,9-10,12H2,(H,26,30)/t18?,20?,22-,24-,25-;24-,25-;22-,23-;2*21-,22-;17-,18-;19-,20-;2*17-,18-/m111111111/s1.
What are the key properties of (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide?
(2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide has a molecular weight of 4396.39 g/mol, XLogP of 17.08, 69 rotatable bonds, 27 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[6-cyano-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-N-[[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[2-(2-morpholin-4-ylethoxy)phenyl]phenyl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N-[[1-oxido-5-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-2-yl]methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-yl-N-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]butanamide;(2R,3R)-N-[2-[4-(2-ethoxy-4-fluorophenyl)phenyl]propan-2-yl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-N-[[5-(2-ethoxy-4-fluorophenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 161132208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).