About (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane
(2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane (PubChem CID 158467151) has the molecular formula C130H166F6N20O22S5
and a molecular weight of 2635.20 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane.
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane (CID 158467151) is (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane is C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(NCCN4CCOCC4)cc3C2)CN1C(=O)[C@@H](Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane?
The InChIKey is HFWYVIDOIFEKTM-UFBICNCMSA-N. The full InChI is InChI=1S/C44H53FN6O7S2.C43H57F4N7O8S.C42H52FN7O7S2.CH4/c1-10-26-21-44(26,41(54)50-60(55,56)43(8)16-17-43)49-38(52)33-19-29(22-51(33)40(53)37(42(5,6)7)46-28-13-11-12-27(45)18-28)58-35-20-31(39-48-32(23-59-39)24(2)3)47-36-25(4)34(57-9)15-14-30(35)36;1-6-28-22-42(28,38(57)51-63(59,60)41(5)9-10-41)50-36(55)34-21-33(25-54(34)37(56)35(40(2,3)4)49-32-19-29(43(45,46)47)18-30(44)20-32)62-39(58)53-23-26-7-8-31(17-27(26)24-53)48-11-12-52-13-15-61-16-14-52;1-11-25-20-42(25,40(53)48-59(54,55)49(8)9)47-37(51)32-18-28(21-50(32)39(52)36(41(5,6)7)44-27-14-12-13-26(43)17-27)57-34-19-30(38-46-31(22-58-38)23(2)3)45-35-24(4)33(56-10)16-15-29(34)35;/h10-15,18,20,23-24,26,29,33,37,46H,1,16-17,19,21-22H2,2-9H3,(H,49,52)(H,50,54);7-8,17-20,28,33-35,48-49H,6,9-16,21-25H2,1-5H3,(H,50,55)(H,51,57);11-17,19,22-23,25,28,32,36,44H,1,18,20-21H2,2-10H3,(H,47,51)(H,48,53);1H4/t26-,29-,33+,37-,44-;28-,33-,34+,35-,42-;25-,28-,32+,36-,42-;/m111./s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane?
(2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane has a molecular weight of 2635.20 g/mol, XLogP of 18.13, 42 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;[(3R,5S)-5-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethylamino)-1,3-dihydroisoindole-2-carboxylate;methane is sourced from PubChem (CID 158467151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).