tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate

C331H441Cl13N50O51+4 — CID 157401862

IUPACtert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate
SMILESC.CC(C)(C)OC(=O)C[C@@H](Cc1cccc[n+]1O)C(=O)O.CC(C)C(=O)O.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cn2)n1C.COC[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)CC(Cc2cccc[nH+]2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc[n+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)CC2C=CC=C[NH+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.COC[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.O
InChIInChI=1S/C54H70Cl2N8O8.C50H60Cl2N8O8.C50H58Cl2N8O6.C46H60Cl2N6O6.C40H51Cl2N7O4.C25H39ClN4O5.C22H34ClN3O4.C19H19ClN4O2.C14H19NO5.C6H13N.C4H8O2.CH4.H2O/c1-36(14-17-38-18-21-41(56)29-47(38)71-43-22-23-44(57-31-43)46-32-58-48(61(46)7)33-60(5)6)50(66)59-45(34-70-9)52(68)62(8)54(30-37-15-19-40(55)20-16-37)24-12-25-63(35-54)51(67)39(28-49(65)72-53(2,3)4)27-42-13-10-11-26-64(42)69;1-33(11-14-35-15-18-38(52)26-44(35)68-40-19-20-41(53-28-40)43-29-54-45(57(43)4)30-56(2)3)47(63)55-42(31-67-6)49(65)58(5)50(27-34-12-16-37(51)17-13-34)21-9-22-59(32-50)48(64)36(25-46(61)62)24-39-10-7-8-23-60(39)66;1-33-44(61)23-37(31-65-6)48(63)58(5)50(26-34-11-14-38(51)15-12-34)19-9-21-59(32-50)49(64)36(22-40-10-7-8-20-53-40)24-47(62)60(33)29-35-13-16-39(52)25-45(35)66-41-17-18-42(54-27-41)43-28-55-46(57(43)4)30-56(2)3;1-31(11-14-34-15-20-36(48)25-40(34)59-37-21-16-33(17-22-37)39-27-49-41(52(39)7)28-51(5)6)42(55)50-38(29-58-9)43(56)53(8)46(26-32-12-18-35(47)19-13-32)23-10-24-54(30-46)44(57)60-45(2,3)4;1-27(38(50)46-34(25-52-6)39(51)49(5)40(18-7-19-43-26-40)21-28-9-13-30(41)14-10-28)8-11-29-12-15-31(42)20-36(29)53-32-16-17-33(44-22-32)35-23-45-37(48(35)4)24-47(2)3;1-17(27)21(31)28-20(15-34-6)22(32)29(5)25(14-18-8-10-19(26)11-9-18)12-7-13-30(16-25)23(33)35-24(2,3)4;1-21(2,3)30-20(28)26-12-6-11-22(15-26,13-16-7-9-17(23)10-8-16)25(4)19(27)18(24)14-29-5;1-23(2)11-19-22-10-17(24(19)3)16-7-6-15(9-21-16)26-18-8-14(20)5-4-13(18)12-25;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;1-6-2-4-7-5-3-6;1-3(2)4(5)6;;/h10-11,13,15-16,18-23,26,29,31-32,36,39,42,45,69H,12,14,17,24-25,27-28,30,33-35H2,1-9H3,(H,59,66);7-8,10,12-13,15-20,23,26,28-29,33,36,42H,9,11,14,21-22,24-25,27,30-32H2,1-6H3,(H2-,55,61,62,63,66);7-8,10-18,20,25,27-28,33,36-37H,9,19,21-24,26,29-32H2,1-6H3;12-13,15-22,25,27,31,38H,10-11,14,23-24,26,28-30H2,1-9H3,(H,50,55);9-10,12-17,20,22-23,27,34,43H,7-8,11,18-19,21,24-26H2,1-6H3,(H,46,50);8-11,17,20H,7,12-16,27H2,1-6H3,(H,28,31);7-10,18H,6,11-15,24H2,1-5H3;4-10,12H,11H2,1-3H3;4-7,10H,8-9H2,1-3H3,(H-,17,18,19);6-7H,2-5H2,1H3;3H,1-2H3,(H,5,6);1H4;1H2/p+4/t36-,39-,42?,45+,54-;33-,36-,42+,50-;33-,36?,37-,50+;31-,38+,46-;27-,34+,40-;17-,20-,25+;18-,22+;;10-;;;;/m1101100.1..../s1
InChIKeyVNZGHWPTNAEENV-OWLCTBIZSA-R
MW6397.36 g/mol
LogP46.64
Rot. Bonds113

About tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate

tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate (PubChem CID 157401862) has the molecular formula C331H441Cl13N50O51+4 and a molecular weight of 6397.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate
PubChem CID157401862
Molecular FormulaC331H441Cl13N50O51+4
Molecular Weight6397.36 g/mol
Exact Mass6386.94
IUPAC Nametert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate
SMILESC.CC(C)(C)OC(=O)C[C@@H](Cc1cccc[n+]1O)C(=O)O.CC(C)C(=O)O.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cn2)n1C.COC[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)CC(Cc2cccc[nH+]2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc[n+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)CC2C=CC=C[NH+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.COC[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.O
InChIInChI=1S/C54H70Cl2N8O8.C50H60Cl2N8O8.C50H58Cl2N8O6.C46H60Cl2N6O6.C40H51Cl2N7O4.C25H39ClN4O5.C22H34ClN3O4.C19H19ClN4O2.C14H19NO5.C6H13N.C4H8O2.CH4.H2O/c1-36(14-17-38-18-21-41(56)29-47(38)71-43-22-23-44(57-31-43)46-32-58-48(61(46)7)33-60(5)6)50(66)59-45(34-70-9)52(68)62(8)54(30-37-15-19-40(55)20-16-37)24-12-25-63(35-54)51(67)39(28-49(65)72-53(2,3)4)27-42-13-10-11-26-64(42)69;1-33(11-14-35-15-18-38(52)26-44(35)68-40-19-20-41(53-28-40)43-29-54-45(57(43)4)30-56(2)3)47(63)55-42(31-67-6)49(65)58(5)50(27-34-12-16-37(51)17-13-34)21-9-22-59(32-50)48(64)36(25-46(61)62)24-39-10-7-8-23-60(39)66;1-33-44(61)23-37(31-65-6)48(63)58(5)50(26-34-11-14-38(51)15-12-34)19-9-21-59(32-50)49(64)36(22-40-10-7-8-20-53-40)24-47(62)60(33)29-35-13-16-39(52)25-45(35)66-41-17-18-42(54-27-41)43-28-55-46(57(43)4)30-56(2)3;1-31(11-14-34-15-20-36(48)25-40(34)59-37-21-16-33(17-22-37)39-27-49-41(52(39)7)28-51(5)6)42(55)50-38(29-58-9)43(56)53(8)46(26-32-12-18-35(47)19-13-32)23-10-24-54(30-46)44(57)60-45(2,3)4;1-27(38(50)46-34(25-52-6)39(51)49(5)40(18-7-19-43-26-40)21-28-9-13-30(41)14-10-28)8-11-29-12-15-31(42)20-36(29)53-32-16-17-33(44-22-32)35-23-45-37(48(35)4)24-47(2)3;1-17(27)21(31)28-20(15-34-6)22(32)29(5)25(14-18-8-10-19(26)11-9-18)12-7-13-30(16-25)23(33)35-24(2,3)4;1-21(2,3)30-20(28)26-12-6-11-22(15-26,13-16-7-9-17(23)10-8-16)25(4)19(27)18(24)14-29-5;1-23(2)11-19-22-10-17(24(19)3)16-7-6-15(9-21-16)26-18-8-14(20)5-4-13(18)12-25;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;1-6-2-4-7-5-3-6;1-3(2)4(5)6;;/h10-11,13,15-16,18-23,26,29,31-32,36,39,42,45,69H,12,14,17,24-25,27-28,30,33-35H2,1-9H3,(H,59,66);7-8,10,12-13,15-20,23,26,28-29,33,36,42H,9,11,14,21-22,24-25,27,30-32H2,1-6H3,(H2-,55,61,62,63,66);7-8,10-18,20,25,27-28,33,36-37H,9,19,21-24,26,29-32H2,1-6H3;12-13,15-22,25,27,31,38H,10-11,14,23-24,26,28-30H2,1-9H3,(H,50,55);9-10,12-17,20,22-23,27,34,43H,7-8,11,18-19,21,24-26H2,1-6H3,(H,46,50);8-11,17,20H,7,12-16,27H2,1-6H3,(H,28,31);7-10,18H,6,11-15,24H2,1-5H3;4-10,12H,11H2,1-3H3;4-7,10H,8-9H2,1-3H3,(H-,17,18,19);6-7H,2-5H2,1H3;3H,1-2H3,(H,5,6);1H4;1H2/p+4/t36-,39-,42?,45+,54-;33-,36-,42+,50-;33-,36?,37-,50+;31-,38+,46-;27-,34+,40-;17-,20-,25+;18-,22+;;10-;;;;/m1101100.1..../s1
InChIKeyVNZGHWPTNAEENV-OWLCTBIZSA-R
XLogP46.64
TPSA1161.60 Ų
H-Bond Donors16
H-Bond Acceptors74
Rotatable Bonds113
Heavy Atoms445
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006397.36
LogP ≤ 546.64
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1074

Analyze tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate (CID 157401862) is tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate is C.CC(C)(C)OC(=O)C[C@@H](Cc1cccc[n+]1O)C(=O)O.CC(C)C(=O)O.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cn2)n1C.COC[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)CC(Cc2cccc[nH+]2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2cccc[n+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)CC2C=CC=C[NH+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)nc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.COC[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.O.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate?
The InChIKey is VNZGHWPTNAEENV-OWLCTBIZSA-R. The full InChI is InChI=1S/C54H70Cl2N8O8.C50H60Cl2N8O8.C50H58Cl2N8O6.C46H60Cl2N6O6.C40H51Cl2N7O4.C25H39ClN4O5.C22H34ClN3O4.C19H19ClN4O2.C14H19NO5.C6H13N.C4H8O2.CH4.H2O/c1-36(14-17-38-18-21-41(56)29-47(38)71-43-22-23-44(57-31-43)46-32-58-48(61(46)7)33-60(5)6)50(66)59-45(34-70-9)52(68)62(8)54(30-37-15-19-40(55)20-16-37)24-12-25-63(35-54)51(67)39(28-49(65)72-53(2,3)4)27-42-13-10-11-26-64(42)69;1-33(11-14-35-15-18-38(52)26-44(35)68-40-19-20-41(53-28-40)43-29-54-45(57(43)4)30-56(2)3)47(63)55-42(31-67-6)49(65)58(5)50(27-34-12-16-37(51)17-13-34)21-9-22-59(32-50)48(64)36(25-46(61)62)24-39-10-7-8-23-60(39)66;1-33-44(61)23-37(31-65-6)48(63)58(5)50(26-34-11-14-38(51)15-12-34)19-9-21-59(32-50)49(64)36(22-40-10-7-8-20-53-40)24-47(62)60(33)29-35-13-16-39(52)25-45(35)66-41-17-18-42(54-27-41)43-28-55-46(57(43)4)30-56(2)3;1-31(11-14-34-15-20-36(48)25-40(34)59-37-21-16-33(17-22-37)39-27-49-41(52(39)7)28-51(5)6)42(55)50-38(29-58-9)43(56)53(8)46(26-32-12-18-35(47)19-13-32)23-10-24-54(30-46)44(57)60-45(2,3)4;1-27(38(50)46-34(25-52-6)39(51)49(5)40(18-7-19-43-26-40)21-28-9-13-30(41)14-10-28)8-11-29-12-15-31(42)20-36(29)53-32-16-17-33(44-22-32)35-23-45-37(48(35)4)24-47(2)3;1-17(27)21(31)28-20(15-34-6)22(32)29(5)25(14-18-8-10-19(26)11-9-18)12-7-13-30(16-25)23(33)35-24(2,3)4;1-21(2,3)30-20(28)26-12-6-11-22(15-26,13-16-7-9-17(23)10-8-16)25(4)19(27)18(24)14-29-5;1-23(2)11-19-22-10-17(24(19)3)16-7-6-15(9-21-16)26-18-8-14(20)5-4-13(18)12-25;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;1-6-2-4-7-5-3-6;1-3(2)4(5)6;;/h10-11,13,15-16,18-23,26,29,31-32,36,39,42,45,69H,12,14,17,24-25,27-28,30,33-35H2,1-9H3,(H,59,66);7-8,10,12-13,15-20,23,26,28-29,33,36,42H,9,11,14,21-22,24-25,27,30-32H2,1-6H3,(H2-,55,61,62,63,66);7-8,10-18,20,25,27-28,33,36-37H,9,19,21-24,26,29-32H2,1-6H3;12-13,15-22,25,27,31,38H,10-11,14,23-24,26,28-30H2,1-9H3,(H,50,55);9-10,12-17,20,22-23,27,34,43H,7-8,11,18-19,21,24-26H2,1-6H3,(H,46,50);8-11,17,20H,7,12-16,27H2,1-6H3,(H,28,31);7-10,18H,6,11-15,24H2,1-5H3;4-10,12H,11H2,1-3H3;4-7,10H,8-9H2,1-3H3,(H-,17,18,19);6-7H,2-5H2,1H3;3H,1-2H3,(H,5,6);1H4;1H2/p+4/t36-,39-,42?,45+,54-;33-,36-,42+,50-;33-,36?,37-,50+;31-,38+,46-;27-,34+,40-;17-,20-,25+;18-,22+;;10-;;;;/m1101100.1..../s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate?
tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate has a molecular weight of 6397.36 g/mol, XLogP of 46.64, 113 rotatable bonds, 16 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxy-1,2-dihydropyridin-1-ium-2-yl)methyl]-4-oxobutanoate;4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]benzaldehyde;(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-N-[(2S)-1-[[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide;(3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;(7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(pyridin-1-ium-2-ylmethyl)-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;4-methylpiperidine;2-methylpropanoic acid;hydrate is sourced from PubChem (CID 157401862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).