N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

C304H313F33N50O44S12 — CID 163980005

IUPACN-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
SMILESCC(C)(C)OC(=O)CCN.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)OC(C)(C)C)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCCCCCCCCN)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](c4cc(C)no4)C(C)C)c4ccc(-c5scnc5C)cc4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCOCCOCCC(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)O)c(F)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C56H63F4N9O7S2.C49H57FN8O8S2.C45H46F4N8O6S2.C29H33F4N5O2S.C27H26F4N4O6S.C27H26F4N4O4S.C23H18F4N4O4S.C21H16F4N4O2S.C20H13F4N3O3S.C7H15NO2/c1-32(2)48(46-25-33(3)66-76-46)52(74)67-30-39(70)28-45(67)51(73)65-44(35-15-17-36(18-16-35)49-34(4)64-31-78-49)29-47(71)62-23-13-11-9-8-10-12-14-24-63-50(72)40-21-19-38(27-42(40)57)69-54(77)68(53(75)55(69,5)6)37-20-22-43(61-7)41(26-37)56(58,59)60;1-29-23-33(14-16-38(29)51-8)57-46(64)49(6,7)58(47(57)67)34-13-15-36(37(50)24-34)43(61)52-18-20-66-22-21-65-19-17-40(60)55-42(48(3,4)5)45(63)56-27-35(59)25-39(56)44(62)53-26-31-9-11-32(12-10-31)41-30(2)54-28-68-41;1-24-36(65-23-53-24)26-10-8-25(9-11-26)21-52-39(61)34-20-29(58)22-55(34)40(62)37(43(2,3)4)54-35(59)16-17-51-38(60)30-14-12-28(19-32(30)46)57-42(64)56(41(63)44(57,5)6)27-13-15-33(50-7)31(18-27)45(47,48)49;1-28(2)26(40)37(19-12-14-24(35-3)22(17-19)29(31,32)33)27(41)38(28)20-11-13-21(23(30)18-20)25(39)36-16-10-8-6-4-5-7-9-15-34;1-26(2)24(39)34(16-5-7-21(32-3)19(14-16)27(29,30)31)25(42)35(26)17-4-6-18(20(28)15-17)23(38)33-9-11-41-13-12-40-10-8-22(36)37;1-25(2,3)39-21(36)11-12-33-22(37)17-9-7-16(14-19(17)28)35-24(40)34(23(38)26(35,4)5)15-8-10-20(32-6)18(13-15)27(29,30)31;1-22(2)20(35)30(12-5-7-17(28-3)15(10-12)23(25,26)27)21(36)31(22)13-4-6-14(16(24)11-13)19(34)29-9-8-18(32)33;1-20(2)18(31)28(11-6-8-16(26-3)14(9-11)21(23,24)25)19(32)29(20)12-5-7-13(15(22)10-12)17(30)27-4;1-19(2)17(30)26(10-5-7-15(25-3)13(8-10)20(22,23)24)18(31)27(19)11-4-6-12(16(28)29)14(21)9-11;1-7(2,3)10-6(9)4-5-8/h15-22,25-27,31-32,39,44-45,48,70H,8-14,23-24,28-30H2,1-6H3,(H,62,71)(H,63,72)(H,65,73);9-16,23-24,28,35,39,42,59H,17-22,25-27H2,1-7H3,(H,52,61)(H,53,62)(H,55,60);8-15,18-19,23,29,34,37,58H,16-17,20-22H2,1-6H3,(H,51,60)(H,52,61)(H,54,59);11-14,17-18H,4-10,15-16,34H2,1-2H3,(H,36,39);4-7,14-15H,8-13H2,1-2H3,(H,33,38)(H,36,37);7-10,13-14H,11-12H2,1-5H3,(H,33,37);4-7,10-11H,8-9H2,1-2H3,(H,29,34)(H,32,33);5-10H,1-2,4H3,(H,27,30);4-9H,1-2H3,(H,28,29);4-5,8H2,1-3H3/t39-,44+,45+,48-;35-,39+,42-;29-,34+,37-;;;;;;;/m111......./s1
InChIKeySXNZIYRXPFEMMG-PUETUXQMSA-N
MW6382.89 g/mol
LogP54.86
Rot. Bonds96

About N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (PubChem CID 163980005) has the molecular formula C304H313F33N50O44S12 and a molecular weight of 6382.89 g/mol. Its IUPAC name is N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
PubChem CID163980005
Molecular FormulaC304H313F33N50O44S12
Molecular Weight6382.89 g/mol
Exact Mass6377.99
IUPAC NameN-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
SMILESCC(C)(C)OC(=O)CCN.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)OC(C)(C)C)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCCCCCCCCN)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](c4cc(C)no4)C(C)C)c4ccc(-c5scnc5C)cc4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCOCCOCCC(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)O)c(F)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C56H63F4N9O7S2.C49H57FN8O8S2.C45H46F4N8O6S2.C29H33F4N5O2S.C27H26F4N4O6S.C27H26F4N4O4S.C23H18F4N4O4S.C21H16F4N4O2S.C20H13F4N3O3S.C7H15NO2/c1-32(2)48(46-25-33(3)66-76-46)52(74)67-30-39(70)28-45(67)51(73)65-44(35-15-17-36(18-16-35)49-34(4)64-31-78-49)29-47(71)62-23-13-11-9-8-10-12-14-24-63-50(72)40-21-19-38(27-42(40)57)69-54(77)68(53(75)55(69,5)6)37-20-22-43(61-7)41(26-37)56(58,59)60;1-29-23-33(14-16-38(29)51-8)57-46(64)49(6,7)58(47(57)67)34-13-15-36(37(50)24-34)43(61)52-18-20-66-22-21-65-19-17-40(60)55-42(48(3,4)5)45(63)56-27-35(59)25-39(56)44(62)53-26-31-9-11-32(12-10-31)41-30(2)54-28-68-41;1-24-36(65-23-53-24)26-10-8-25(9-11-26)21-52-39(61)34-20-29(58)22-55(34)40(62)37(43(2,3)4)54-35(59)16-17-51-38(60)30-14-12-28(19-32(30)46)57-42(64)56(41(63)44(57,5)6)27-13-15-33(50-7)31(18-27)45(47,48)49;1-28(2)26(40)37(19-12-14-24(35-3)22(17-19)29(31,32)33)27(41)38(28)20-11-13-21(23(30)18-20)25(39)36-16-10-8-6-4-5-7-9-15-34;1-26(2)24(39)34(16-5-7-21(32-3)19(14-16)27(29,30)31)25(42)35(26)17-4-6-18(20(28)15-17)23(38)33-9-11-41-13-12-40-10-8-22(36)37;1-25(2,3)39-21(36)11-12-33-22(37)17-9-7-16(14-19(17)28)35-24(40)34(23(38)26(35,4)5)15-8-10-20(32-6)18(13-15)27(29,30)31;1-22(2)20(35)30(12-5-7-17(28-3)15(10-12)23(25,26)27)21(36)31(22)13-4-6-14(16(24)11-13)19(34)29-9-8-18(32)33;1-20(2)18(31)28(11-6-8-16(26-3)14(9-11)21(23,24)25)19(32)29(20)12-5-7-13(15(22)10-12)17(30)27-4;1-19(2)17(30)26(10-5-7-15(25-3)13(8-10)20(22,23)24)18(31)27(19)11-4-6-12(16(28)29)14(21)9-11;1-7(2,3)10-6(9)4-5-8/h15-22,25-27,31-32,39,44-45,48,70H,8-14,23-24,28-30H2,1-6H3,(H,62,71)(H,63,72)(H,65,73);9-16,23-24,28,35,39,42,59H,17-22,25-27H2,1-7H3,(H,52,61)(H,53,62)(H,55,60);8-15,18-19,23,29,34,37,58H,16-17,20-22H2,1-6H3,(H,51,60)(H,52,61)(H,54,59);11-14,17-18H,4-10,15-16,34H2,1-2H3,(H,36,39);4-7,14-15H,8-13H2,1-2H3,(H,33,38)(H,36,37);7-10,13-14H,11-12H2,1-5H3,(H,33,37);4-7,10-11H,8-9H2,1-2H3,(H,29,34)(H,32,33);5-10H,1-2,4H3,(H,27,30);4-9H,1-2H3,(H,28,29);4-5,8H2,1-3H3/t39-,44+,45+,48-;35-,39+,42-;29-,34+,37-;;;;;;;/m111......./s1
InChIKeySXNZIYRXPFEMMG-PUETUXQMSA-N
XLogP54.86
TPSA1098.37 Ų
H-Bond Donors22
H-Bond Acceptors59
Rotatable Bonds96
Heavy Atoms443
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006382.89
LogP ≤ 554.86
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1059

Analyze N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
The IUPAC name of N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (CID 163980005) is N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is CC(C)(C)OC(=O)CCN.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCC(=O)OC(C)(C)C)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCCCCCCCCN)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](c4cc(C)no4)C(C)C)c4ccc(-c5scnc5C)cc4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)NCCOCCOCCC(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(=O)O)c(F)c3)C2=S)cc1C(F)(F)F.
What is the InChIKey of N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
The InChIKey is SXNZIYRXPFEMMG-PUETUXQMSA-N. The full InChI is InChI=1S/C56H63F4N9O7S2.C49H57FN8O8S2.C45H46F4N8O6S2.C29H33F4N5O2S.C27H26F4N4O6S.C27H26F4N4O4S.C23H18F4N4O4S.C21H16F4N4O2S.C20H13F4N3O3S.C7H15NO2/c1-32(2)48(46-25-33(3)66-76-46)52(74)67-30-39(70)28-45(67)51(73)65-44(35-15-17-36(18-16-35)49-34(4)64-31-78-49)29-47(71)62-23-13-11-9-8-10-12-14-24-63-50(72)40-21-19-38(27-42(40)57)69-54(77)68(53(75)55(69,5)6)37-20-22-43(61-7)41(26-37)56(58,59)60;1-29-23-33(14-16-38(29)51-8)57-46(64)49(6,7)58(47(57)67)34-13-15-36(37(50)24-34)43(61)52-18-20-66-22-21-65-19-17-40(60)55-42(48(3,4)5)45(63)56-27-35(59)25-39(56)44(62)53-26-31-9-11-32(12-10-31)41-30(2)54-28-68-41;1-24-36(65-23-53-24)26-10-8-25(9-11-26)21-52-39(61)34-20-29(58)22-55(34)40(62)37(43(2,3)4)54-35(59)16-17-51-38(60)30-14-12-28(19-32(30)46)57-42(64)56(41(63)44(57,5)6)27-13-15-33(50-7)31(18-27)45(47,48)49;1-28(2)26(40)37(19-12-14-24(35-3)22(17-19)29(31,32)33)27(41)38(28)20-11-13-21(23(30)18-20)25(39)36-16-10-8-6-4-5-7-9-15-34;1-26(2)24(39)34(16-5-7-21(32-3)19(14-16)27(29,30)31)25(42)35(26)17-4-6-18(20(28)15-17)23(38)33-9-11-41-13-12-40-10-8-22(36)37;1-25(2,3)39-21(36)11-12-33-22(37)17-9-7-16(14-19(17)28)35-24(40)34(23(38)26(35,4)5)15-8-10-20(32-6)18(13-15)27(29,30)31;1-22(2)20(35)30(12-5-7-17(28-3)15(10-12)23(25,26)27)21(36)31(22)13-4-6-14(16(24)11-13)19(34)29-9-8-18(32)33;1-20(2)18(31)28(11-6-8-16(26-3)14(9-11)21(23,24)25)19(32)29(20)12-5-7-13(15(22)10-12)17(30)27-4;1-19(2)17(30)26(10-5-7-15(25-3)13(8-10)20(22,23)24)18(31)27(19)11-4-6-12(16(28)29)14(21)9-11;1-7(2,3)10-6(9)4-5-8/h15-22,25-27,31-32,39,44-45,48,70H,8-14,23-24,28-30H2,1-6H3,(H,62,71)(H,63,72)(H,65,73);9-16,23-24,28,35,39,42,59H,17-22,25-27H2,1-7H3,(H,52,61)(H,53,62)(H,55,60);8-15,18-19,23,29,34,37,58H,16-17,20-22H2,1-6H3,(H,51,60)(H,52,61)(H,54,59);11-14,17-18H,4-10,15-16,34H2,1-2H3,(H,36,39);4-7,14-15H,8-13H2,1-2H3,(H,33,38)(H,36,37);7-10,13-14H,11-12H2,1-5H3,(H,33,37);4-7,10-11H,8-9H2,1-2H3,(H,29,34)(H,32,33);5-10H,1-2,4H3,(H,27,30);4-9H,1-2H3,(H,28,29);4-5,8H2,1-3H3/t39-,44+,45+,48-;35-,39+,42-;29-,34+,37-;;;;;;;/m111......./s1.
What are the key properties of N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?
N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide has a molecular weight of 6382.89 g/mol, XLogP of 54.86, 96 rotatable bonds, 22 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-aminononyl)-2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;tert-butyl 3-aminopropanoate;tert-butyl 3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoate;(2S,4R)-1-[(2S)-2-[3-[2-[2-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;3-[2-[2-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]ethoxy]ethoxy]propanoic acid;(2S,4R)-N-[(1S)-3-[9-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]nonylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoic acid;(2S,4R)-1-[(2S)-2-[3-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 163980005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).