tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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

C264H323Cl10F5N35O39+5 — CID 162202587

IUPACtert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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
SMILESC.CC(C)(C)OC(=O)CC(Cc1cccc[n+]1O)C(=O)O.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc[n+]2O)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc[n+]2O)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)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)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1
InChIInChI=1S/C55H68Cl2FN7O8.C51H60Cl2FN7O8.2C51H59Cl2FN7O7.C41H51Cl2FN6O4.C14H19NO5.CH4/c1-36(14-23-44-45(58)29-41(57)30-48(44)72-43-21-17-38(18-22-43)47-32-59-49(62(47)7)33-61(5)6)51(67)60-46(34-71-9)53(69)63(8)55(31-37-15-19-40(56)20-16-37)24-12-25-64(35-55)52(68)39(28-50(66)73-54(2,3)4)27-42-13-10-11-26-65(42)70;1-33(11-20-41-42(54)26-38(53)27-45(41)69-40-18-14-35(15-19-40)44-29-55-46(58(44)4)30-57(2)3)48(64)56-43(31-68-6)50(66)59(5)51(28-34-12-16-37(52)17-13-34)21-9-22-60(32-51)49(65)36(25-47(62)63)24-39-10-7-8-23-61(39)67;2*1-33-45(62)23-37(31-67-6)49(64)58(5)51(27-34-11-15-38(52)16-12-34)19-9-20-59(32-51)50(65)36(22-40-10-7-8-21-61(40)66)24-48(63)60(33)29-42-43(54)25-39(53)26-46(42)68-41-17-13-35(14-18-41)44-28-55-47(57(44)4)30-56(2)3;1-27(39(51)47-35(25-53-6)40(52)50(5)41(18-7-19-45-26-41)22-28-9-13-30(42)14-10-28)8-17-33-34(44)20-31(43)21-37(33)54-32-15-11-29(12-16-32)36-23-46-38(49(36)4)24-48(2)3;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;/h10-11,13,15-22,26,29-30,32,36,39,46H,12,14,23-25,27-28,31,33-35H2,1-9H3,(H-,60,67,70);7-8,10,12-19,23,26-27,29,33,36,43H,9,11,20-22,24-25,28,30-32H2,1-6H3,(H2-,56,62,63,64,67);2*7-8,10-18,21,25-26,28,33,36-37,66H,9,19-20,22-24,27,29-32H2,1-6H3;9-16,20-21,23,27,35,45H,7-8,17-19,22,24-26H2,1-6H3,(H,47,51);4-7,10H,8-9H2,1-3H3,(H-,17,18,19);1H4/q;;2*+1;;;/p+3/t36-,39-,46+,55-;33-,36-,43+,51-;2*33-,36+,37-,51+;27-,35+,41-;;/m11001../s1
InChIKeyZRTYTXIWIBABJU-WTYVQXBWSA-Q
MW5060.21 g/mol
LogP38.36
Rot. Bonds89

About tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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

tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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 (PubChem CID 162202587) has the molecular formula C264H323Cl10F5N35O39+5 and a molecular weight of 5060.21 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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
PubChem CID162202587
Molecular FormulaC264H323Cl10F5N35O39+5
Molecular Weight5060.21 g/mol
Exact Mass5052.11
IUPAC Nametert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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
SMILESC.CC(C)(C)OC(=O)CC(Cc1cccc[n+]1O)C(=O)O.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc[n+]2O)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc[n+]2O)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)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)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1
InChIInChI=1S/C55H68Cl2FN7O8.C51H60Cl2FN7O8.2C51H59Cl2FN7O7.C41H51Cl2FN6O4.C14H19NO5.CH4/c1-36(14-23-44-45(58)29-41(57)30-48(44)72-43-21-17-38(18-22-43)47-32-59-49(62(47)7)33-61(5)6)51(67)60-46(34-71-9)53(69)63(8)55(31-37-15-19-40(56)20-16-37)24-12-25-64(35-55)52(68)39(28-50(66)73-54(2,3)4)27-42-13-10-11-26-65(42)70;1-33(11-20-41-42(54)26-38(53)27-45(41)69-40-18-14-35(15-19-40)44-29-55-46(58(44)4)30-57(2)3)48(64)56-43(31-68-6)50(66)59(5)51(28-34-12-16-37(52)17-13-34)21-9-22-60(32-51)49(65)36(25-47(62)63)24-39-10-7-8-23-61(39)67;2*1-33-45(62)23-37(31-67-6)49(64)58(5)51(27-34-11-15-38(52)16-12-34)19-9-20-59(32-51)50(65)36(22-40-10-7-8-21-61(40)66)24-48(63)60(33)29-42-43(54)25-39(53)26-46(42)68-41-17-13-35(14-18-41)44-28-55-47(57(44)4)30-56(2)3;1-27(39(51)47-35(25-53-6)40(52)50(5)41(18-7-19-45-26-41)22-28-9-13-30(42)14-10-28)8-17-33-34(44)20-31(43)21-37(33)54-32-15-11-29(12-16-32)36-23-46-38(49(36)4)24-48(2)3;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;/h10-11,13,15-22,26,29-30,32,36,39,46H,12,14,23-25,27-28,31,33-35H2,1-9H3,(H-,60,67,70);7-8,10,12-19,23,26-27,29,33,36,43H,9,11,20-22,24-25,28,30-32H2,1-6H3,(H2-,56,62,63,64,67);2*7-8,10-18,21,25-26,28,33,36-37,66H,9,19-20,22-24,27,29-32H2,1-6H3;9-16,20-21,23,27,35,45H,7-8,17-19,22,24-26H2,1-6H3,(H,47,51);4-7,10H,8-9H2,1-3H3,(H-,17,18,19);1H4/q;;2*+1;;;/p+3/t36-,39-,46+,55-;33-,36-,43+,51-;2*33-,36+,37-,51+;27-,35+,41-;;/m11001../s1
InChIKeyZRTYTXIWIBABJU-WTYVQXBWSA-Q
XLogP38.36
TPSA802.23 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds89
Heavy Atoms353
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005060.21
LogP ≤ 538.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Analyze tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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 with MolForge

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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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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?
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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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 (CID 162202587) is tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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.
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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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?
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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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 is C.CC(C)(C)OC(=O)CC(Cc1cccc[n+]1O)C(=O)O.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc[n+]2O)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@@H]1CC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc[n+]2O)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)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)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2O)C1.COC[C@H](NC(=O)[C@H](C)CCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.
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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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?
The InChIKey is ZRTYTXIWIBABJU-WTYVQXBWSA-Q. The full InChI is InChI=1S/C55H68Cl2FN7O8.C51H60Cl2FN7O8.2C51H59Cl2FN7O7.C41H51Cl2FN6O4.C14H19NO5.CH4/c1-36(14-23-44-45(58)29-41(57)30-48(44)72-43-21-17-38(18-22-43)47-32-59-49(62(47)7)33-61(5)6)51(67)60-46(34-71-9)53(69)63(8)55(31-37-15-19-40(56)20-16-37)24-12-25-64(35-55)52(68)39(28-50(66)73-54(2,3)4)27-42-13-10-11-26-65(42)70;1-33(11-20-41-42(54)26-38(53)27-45(41)69-40-18-14-35(15-19-40)44-29-55-46(58(44)4)30-57(2)3)48(64)56-43(31-68-6)50(66)59(5)51(28-34-12-16-37(52)17-13-34)21-9-22-60(32-51)49(65)36(25-47(62)63)24-39-10-7-8-23-61(39)67;2*1-33-45(62)23-37(31-67-6)49(64)58(5)51(27-34-11-15-38(52)16-12-34)19-9-20-59(32-51)50(65)36(22-40-10-7-8-21-61(40)66)24-48(63)60(33)29-42-43(54)25-39(53)26-46(42)68-41-17-13-35(14-18-41)44-28-55-47(57(44)4)30-56(2)3;1-27(39(51)47-35(25-53-6)40(52)50(5)41(18-7-19-45-26-41)22-28-9-13-30(42)14-10-28)8-17-33-34(44)20-31(43)21-37(33)54-32-15-11-29(12-16-32)36-23-46-38(49(36)4)24-48(2)3;1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19;/h10-11,13,15-22,26,29-30,32,36,39,46H,12,14,23-25,27-28,31,33-35H2,1-9H3,(H-,60,67,70);7-8,10,12-19,23,26-27,29,33,36,43H,9,11,20-22,24-25,28,30-32H2,1-6H3,(H2-,56,62,63,64,67);2*7-8,10-18,21,25-26,28,33,36-37,66H,9,19-20,22-24,27,29-32H2,1-6H3;9-16,20-21,23,27,35,45H,7-8,17-19,22,24-26H2,1-6H3,(H,47,51);4-7,10H,8-9H2,1-3H3,(H-,17,18,19);1H4/q;;2*+1;;;/p+3/t36-,39-,46+,55-;33-,36-,43+,51-;2*33-,36+,37-,51+;27-,35+,41-;;/m11001../s1.
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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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?
tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-[[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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 has a molecular weight of 5060.21 g/mol, XLogP of 38.36, 89 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
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]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-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]-6-fluorophenyl]-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-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]-2-methylbutanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid;bis((3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1-hydroxypyridin-1-ium-2-yl)methyl]-10-(methoxymethyl)-7,12-dimethyl-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 is sourced from PubChem (CID 162202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).