Question 1

What is the IUPAC name of tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

Accepted Answer

The IUPAC name of tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 157307910) is tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride.

Question 2

What is the SMILES notation for tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

Accepted Answer

The canonical SMILES for tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride is C.C.CC(C)(C)OC(=O)CC(Cc1cccc[n+]1O)C(=O)O.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)NC2(Cc3ccc(Cl)cc3)CCCCC2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)Cc3cccc[n+]3O)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc3cccc[n+]3O)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCNC2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2O)C1.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.C[C@H]1C(=O)C[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2cccc[n+]2O)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.Cl.O=CC(F)(F)F.

Question 3

What is the InChIKey of tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

Accepted Answer

The InChIKey is HYKRJVBDORNPLP-PDJPDPQTSA-S. The full InChI is InChI=1S/C56H69Cl2N7O8.C53H65Cl2N7O8.C52H61Cl2N7O8.C49H55Cl2N7O7.C43H53Cl2N5O4.C42H52Cl2N6O4.C39H48Cl2N6O4.C14H19NO5.C2HF3O.2CH4.ClH/c1-37(14-17-40-18-23-43(58)31-48(40)72-45-24-19-39(20-25-45)46-33-59-49(62(46)9)34-61(7)8)52(68)65-47(35-71-55(65,5)6)51(67)60-56(32-38-15-21-42(57)22-16-38)26-12-27-63(36-56)53(69)41(30-50(66)73-54(2,3)4)29-44-13-10-11-28-64(44)70;1-35(12-15-38-16-21-41(55)29-46(38)69-43-22-17-37(18-23-43)45-31-56-47(60(45)7)32-59(5)6)49(65)57-44(33-63)50(66)58-53(30-36-13-19-40(54)20-14-36)24-10-25-61(34-53)51(67)39(28-48(64)70-52(2,3)4)27-42-11-8-9-26-62(42)68;1-34(11-14-37-15-20-40(54)28-45(37)69-42-21-16-36(17-22-42)43-30-55-46(58(43)6)31-57(4)5)49(65)61-44(32-68-51(61,2)3)48(64)56-52(29-35-12-18-39(53)19-13-35)23-9-24-59(33-52)50(66)38(27-47(62)63)26-41-10-7-8-25-60(41)67;1-32-43(60)23-37(30-59)47(62)53-49(26-33-9-14-38(50)15-10-33)19-7-20-56(31-49)48(63)36(22-40-8-5-6-21-58(40)64)24-46(61)57(32)28-35-11-16-39(51)25-44(35)65-41-17-12-34(13-18-41)42-27-52-45(55(42)4)29-54(2)3;1-29(10-13-32-14-19-34(45)24-38(32)54-35-20-15-31(16-21-35)36-26-46-39(49(36)6)27-48(4)5)41(52)50-37(28-53-42(50,2)3)40(51)47-43(22-8-7-9-23-43)25-30-11-17-33(44)18-12-30;1-28(8-11-31-12-17-33(44)22-37(31)54-34-18-13-30(14-19-34)35-24-46-38(49(35)6)25-48(4)5)40(52)50-36(26-53-41(50,2)3)39(51)47-42(20-7-21-45-27-42)23-29-9-15-32(43)16-10-29;1-26(37(49)44-33(24-48)38(50)45-39(18-5-19-42-25-39)21-27-7-13-30(40)14-8-27)6-9-29-10-15-31(41)20-35(29)51-32-16-11-28(12-17-32)34-22-43-36(47(34)4)23-46(2)3;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;3-2(4,5)1-6;;;/h10-11,13,15-16,18-25,28,31,33,37,41,47H,12,14,17,26-27,29-30,32,34-36H2,1-9H3,(H-,60,67,70);8-9,11,13-14,16-23,26,29,31,35,39,44,63H,10,12,15,24-25,27-28,30,32-34H2,1-7H3,(H2-,57,58,65,66,68);7-8,10,12-13,15-22,25,28,30,34,38,44H,9,11,14,23-24,26-27,29,31-33H2,1-6H3,(H2-,56,62,63,64,67);5-6,8-18,21,25,27,32,36-37,59H,7,19-20,22-24,26,28-31H2,1-4H3,(H-,53,62,64);11-12,14-21,24,26,29,37H,7-10,13,22-23,25,27-28H2,1-6H3,(H,47,51);9-10,12-19,22,24,28,36,45H,7-8,11,20-21,23,25-27H2,1-6H3,(H,47,51);7-8,10-17,20,22,26,33,42,48H,5-6,9,18-19,21,23-25H2,1-4H3,(H,44,49)(H,45,50);4-7,10H,8-9H2,1-3H3,(H-,17,18,19);1H;2*1H4;1H/p+5/t37-,41-,47+,56-;35-,39-,44+,53-;34-,38-,44+,52-;32-,36+,37-,49+;29-,37+;28-,36+,42-;26-,33+,39-;;;;;/m1110111...../s1.

Question 4

What are the key properties of tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

Accepted Answer

tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 6685.43 g/mol, XLogP of 54.65, 114 rotatable bonds, 21 hydrogen bond donors, and 70 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 157307910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
PubChem CID	157307910
Molecular Formula	C352H437Cl15F3N46O49+5
Molecular Weight	6685.43 g/mol
Exact Mass	6673.84
IUPAC Name	tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;tert-butyl (3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoate;(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbutanamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[1-[(4-chlorophenyl)methyl]cyclohexyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(3R)-4-[(3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-7-methyl-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
SMILES	C.C.CC(C)(C)OC(=O)CC(Cc1cccc[n+]1O)C(=O)O.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)NC2(Cc3ccc(Cl)cc3)CCCCC2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)Cc3cccc[n+]3O)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc3cccc[n+]3O)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCNC2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2O)C1.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.C[C@H]1C(=O)C[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2cccc[n+]2O)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.Cl.O=CC(F)(F)F
InChI	InChI=1S/C56H69Cl2N7O8.C53H65Cl2N7O8.C52H61Cl2N7O8.C49H55Cl2N7O7.C43H53Cl2N5O4.C42H52Cl2N6O4.C39H48Cl2N6O4.C14H19NO5.C2HF3O.2CH4.ClH/c1-37(14-17-40-18-23-43(58)31-48(40)72-45-24-19-39(20-25-45)46-33-59-49(62(46)9)34-61(7)8)52(68)65-47(35-71-55(65,5)6)51(67)60-56(32-38-15-21-42(57)22-16-38)26-12-27-63(36-56)53(69)41(30-50(66)73-54(2,3)4)29-44-13-10-11-28-64(44)70;1-35(12-15-38-16-21-41(55)29-46(38)69-43-22-17-37(18-23-43)45-31-56-47(60(45)7)32-59(5)6)49(65)57-44(33-63)50(66)58-53(30-36-13-19-40(54)20-14-36)24-10-25-61(34-53)51(67)39(28-48(64)70-52(2,3)4)27-42-11-8-9-26-62(42)68;1-34(11-14-37-15-20-40(54)28-45(37)69-42-21-16-36(17-22-42)43-30-55-46(58(43)6)31-57(4)5)49(65)61-44(32-68-51(61,2)3)48(64)56-52(29-35-12-18-39(53)19-13-35)23-9-24-59(33-52)50(66)38(27-47(62)63)26-41-10-7-8-25-60(41)67;1-32-43(60)23-37(30-59)47(62)53-49(26-33-9-14-38(50)15-10-33)19-7-20-56(31-49)48(63)36(22-40-8-5-6-21-58(40)64)24-46(61)57(32)28-35-11-16-39(51)25-44(35)65-41-17-12-34(13-18-41)42-27-52-45(55(42)4)29-54(2)3;1-29(10-13-32-14-19-34(45)24-38(32)54-35-20-15-31(16-21-35)36-26-46-39(49(36)6)27-48(4)5)41(52)50-37(28-53-42(50,2)3)40(51)47-43(22-8-7-9-23-43)25-30-11-17-33(44)18-12-30;1-28(8-11-31-12-17-33(44)22-37(31)54-34-18-13-30(14-19-34)35-24-46-38(49(35)6)25-48(4)5)40(52)50-36(26-53-41(50,2)3)39(51)47-42(20-7-21-45-27-42)23-29-9-15-32(43)16-10-29;1-26(37(49)44-33(24-48)38(50)45-39(18-5-19-42-25-39)21-27-7-13-30(40)14-8-27)6-9-29-10-15-31(41)20-35(29)51-32-16-11-28(12-17-32)34-22-43-36(47(34)4)23-46(2)3;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;3-2(4,5)1-6;;;/h10-11,13,15-16,18-25,28,31,33,37,41,47H,12,14,17,26-27,29-30,32,34-36H2,1-9H3,(H-,60,67,70);8-9,11,13-14,16-23,26,29,31,35,39,44,63H,10,12,15,24-25,27-28,30,32-34H2,1-7H3,(H2-,57,58,65,66,68);7-8,10,12-13,15-22,25,28,30,34,38,44H,9,11,14,23-24,26-27,29,31-33H2,1-6H3,(H2-,56,62,63,64,67);5-6,8-18,21,25,27,32,36-37,59H,7,19-20,22-24,26,28-31H2,1-4H3,(H-,53,62,64);11-12,14-21,24,26,29,37H,7-10,13,22-23,25,27-28H2,1-6H3,(H,47,51);9-10,12-19,22,24,28,36,45H,7-8,11,20-21,23,25-27H2,1-6H3,(H,47,51);7-8,10-17,20,22,26,33,42,48H,5-6,9,18-19,21,23-25H2,1-4H3,(H,44,49)(H,45,50);4-7,10H,8-9H2,1-3H3,(H-,17,18,19);1H;2*1H4;1H/p+5/t37-,41-,47+,56-;35-,39-,44+,53-;34-,38-,44+,52-;32-,36+,37-,49+;29-,37+;28-,36+,42-;26-,33+,39-;;;;;/m1110111...../s1
InChIKey	HYKRJVBDORNPLP-PDJPDPQTSA-S
XLogP	54.65
TPSA	1086.58 Å²
H-Bond Donors	21
H-Bond Acceptors	70
Rotatable Bonds	114
Heavy Atoms	465
Complexity	—

Rule	Value
MW ≤ 500	6685.43
LogP ≤ 5	54.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	70

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions