(2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane

C175H217Cl2F11N24O31S7 — CID 158129347

IUPAC(2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane
SMILESC.C.C.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](Nc1cc(Cl)cc(C(F)(F)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](Nc1cc(F)cc(OC(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.CC(C)(C)[C@H](Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(Cl)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C1CC1.CC[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](Nc1ccccc1[N+](=O)[O-])C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H52ClF3N6O7S2.C45H52F4N6O8S2.C43H53N7O9S2.C38H44ClF4N5O7S.4CH4/c1-10-25-20-44(25,41(58)54-64(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-28-16-26(45(47,48)49)15-27(46)17-28)62-35-19-31(39-52-32(22-63-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36;1-10-25-20-44(25,41(58)54-65(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-27-15-26(46)16-28(17-27)63-45(47,48)49)62-35-19-31(39-52-32(22-64-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36;1-9-25-20-43(25,41(53)48-61(56,57)27-14-15-27)47-38(51)33-18-26(21-49(33)40(52)37(42(5,6)7)45-29-12-10-11-13-32(29)50(54)55)59-35-19-30(39-46-31(22-60-39)23(2)3)44-36-24(4)34(58-8)17-16-28(35)36;1-35(2,3)30(44-22-10-11-28(40)25(14-22)38(41,42)43)32(50)48-18-23(55-34(52)47-17-21-6-5-7-27(39)24(21)19-47)15-29(48)31(49)45-37(16-26(37)20-8-9-20)33(51)46-56(53,54)36(4)12-13-36;;;;/h10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58);10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58);10-13,16-17,19,22-23,25-27,33,37,45H,9,14-15,18,20-21H2,1-8H3,(H,47,51)(H,48,53);5-7,10-11,14,20,23,26,29-30,44H,8-9,12-13,15-19H2,1-4H3,(H,45,49)(H,46,51);4*1H4/t2*25-,29-,33+,37-,44-;25-,26-,33+,37-,43-;23-,26+,29+,30-,37-;;;;/m1111..../s1
InChIKeyFSORCTYSEMSUDK-USZHYTHZSA-N
MW3657.15 g/mol
LogP30.93
Rot. Bonds54

About (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane

(2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane (PubChem CID 158129347) has the molecular formula C175H217Cl2F11N24O31S7 and a molecular weight of 3657.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane
PubChem CID158129347
Molecular FormulaC175H217Cl2F11N24O31S7
Molecular Weight3657.15 g/mol
Exact Mass3653.34
IUPAC Name(2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane
SMILESC.C.C.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](Nc1cc(Cl)cc(C(F)(F)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](Nc1cc(F)cc(OC(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.CC(C)(C)[C@H](Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(Cl)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C1CC1.CC[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](Nc1ccccc1[N+](=O)[O-])C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H52ClF3N6O7S2.C45H52F4N6O8S2.C43H53N7O9S2.C38H44ClF4N5O7S.4CH4/c1-10-25-20-44(25,41(58)54-64(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-28-16-26(45(47,48)49)15-27(46)17-28)62-35-19-31(39-52-32(22-63-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36;1-10-25-20-44(25,41(58)54-65(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-27-15-26(46)16-28(17-27)63-45(47,48)49)62-35-19-31(39-52-32(22-64-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36;1-9-25-20-43(25,41(53)48-61(56,57)27-14-15-27)47-38(51)33-18-26(21-49(33)40(52)37(42(5,6)7)45-29-12-10-11-13-32(29)50(54)55)59-35-19-30(39-46-31(22-60-39)23(2)3)44-36-24(4)34(58-8)17-16-28(35)36;1-35(2,3)30(44-22-10-11-28(40)25(14-22)38(41,42)43)32(50)48-18-23(55-34(52)47-17-21-6-5-7-27(39)24(21)19-47)15-29(48)31(49)45-37(16-26(37)20-8-9-20)33(51)46-56(53,54)36(4)12-13-36;;;;/h10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58);10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58);10-13,16-17,19,22-23,25-27,33,37,45H,9,14-15,18,20-21H2,1-8H3,(H,47,51)(H,48,53);5-7,10-11,14,20,23,26,29-30,44H,8-9,12-13,15-19H2,1-4H3,(H,45,49)(H,46,51);4*1H4/t2*25-,29-,33+,37-,44-;25-,26-,33+,37-,43-;23-,26+,29+,30-,37-;;;;/m1111..../s1
InChIKeyFSORCTYSEMSUDK-USZHYTHZSA-N
XLogP30.93
TPSA713.35 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds54
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003657.15
LogP ≤ 530.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane?
The IUPAC name of (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane (CID 158129347) is (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane is C.C.C.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](Nc1cc(Cl)cc(C(F)(F)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](Nc1cc(F)cc(OC(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.CC(C)(C)[C@H](Nc1ccc(F)c(C(F)(F)F)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(Cl)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C1CC1.CC[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](Nc1ccccc1[N+](=O)[O-])C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane?
The InChIKey is FSORCTYSEMSUDK-USZHYTHZSA-N. The full InChI is InChI=1S/C45H52ClF3N6O7S2.C45H52F4N6O8S2.C43H53N7O9S2.C38H44ClF4N5O7S.4CH4/c1-10-25-20-44(25,41(58)54-64(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-28-16-26(45(47,48)49)15-27(46)17-28)62-35-19-31(39-52-32(22-63-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36;1-10-25-20-44(25,41(58)54-65(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-27-15-26(46)16-28(17-27)63-45(47,48)49)62-35-19-31(39-52-32(22-64-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36;1-9-25-20-43(25,41(53)48-61(56,57)27-14-15-27)47-38(51)33-18-26(21-49(33)40(52)37(42(5,6)7)45-29-12-10-11-13-32(29)50(54)55)59-35-19-30(39-46-31(22-60-39)23(2)3)44-36-24(4)34(58-8)17-16-28(35)36;1-35(2,3)30(44-22-10-11-28(40)25(14-22)38(41,42)43)32(50)48-18-23(55-34(52)47-17-21-6-5-7-27(39)24(21)19-47)15-29(48)31(49)45-37(16-26(37)20-8-9-20)33(51)46-56(53,54)36(4)12-13-36;;;;/h10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58);10-12,15-17,19,22-23,25,29,33,37,50H,1,13-14,18,20-21H2,2-9H3,(H,53,56)(H,54,58);10-13,16-17,19,22-23,25-27,33,37,45H,9,14-15,18,20-21H2,1-8H3,(H,47,51)(H,48,53);5-7,10-11,14,20,23,26,29-30,44H,8-9,12-13,15-19H2,1-4H3,(H,45,49)(H,46,51);4*1H4/t2*25-,29-,33+,37-,44-;25-,26-,33+,37-,43-;23-,26+,29+,30-,37-;;;;/m1111..../s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane?
(2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane has a molecular weight of 3657.15 g/mol, XLogP of 30.93, 54 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-chloro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2S)-2-cyclopropyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-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-fluoro-5-(trifluoromethoxy)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 158129347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).