(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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

C131H158F4N18O21S6 — CID 158553065

IUPAC(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)cc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](Nc4ccccc4)C(C)(C)C)C3)nc(-c3nc(C(C)C)cs3)cc2c1C
InChIInChI=1S/C44H52F4N6O7S2.C44H54N6O7S2.C43H52N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36;1-24(2)34-23-58-40(47-34)33-20-31-25(3)36(56-7)18-17-30(31)39(46-33)57-28-19-35(50(22-28)41(52)37(43(4,5)6)45-27-11-9-8-10-12-27)38(51)48-44(21-32(44)26-13-14-26)42(53)49-59(54,55)29-15-16-29;1-9-26-21-43(26,41(52)48-58(53,54)29-15-16-29)47-37(50)34-19-28(22-49(34)40(51)36(42(5,6)7)44-27-13-11-10-12-14-27)56-38-30-17-18-35(55-8)25(4)31(30)20-32(45-38)39-46-33(23-57-39)24(2)3/h10,13-16,18,21-22,24,26-27,33,37,49H,9,11-12,17,19-20H2,1-8H3,(H,52,55)(H,53,57);8-12,17-18,20,23-24,26,28-29,32,35,37,45H,13-16,19,21-22H2,1-7H3,(H,48,51)(H,49,53);9-14,17-18,20,23-24,26,28-29,34,36,44H,1,15-16,19,21-22H2,2-8H3,(H,47,50)(H,48,52)/t24-,26-,33+,37-,43-;28-,32+,35+,37-,44-;26-,28-,34+,36-,43-/m111/s1
InChIKeyHPYOUBBVYQWGQS-FMEYRBRPSA-N
MW2589.20 g/mol
LogP20.64
Rot. Bonds42

About (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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

(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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 (PubChem CID 158553065) has the molecular formula C131H158F4N18O21S6 and a molecular weight of 2589.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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
PubChem CID158553065
Molecular FormulaC131H158F4N18O21S6
Molecular Weight2589.20 g/mol
Exact Mass2587.01
IUPAC Name(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)cc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](Nc4ccccc4)C(C)(C)C)C3)nc(-c3nc(C(C)C)cs3)cc2c1C
InChIInChI=1S/C44H52F4N6O7S2.C44H54N6O7S2.C43H52N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36;1-24(2)34-23-58-40(47-34)33-20-31-25(3)36(56-7)18-17-30(31)39(46-33)57-28-19-35(50(22-28)41(52)37(43(4,5)6)45-27-11-9-8-10-12-27)38(51)48-44(21-32(44)26-13-14-26)42(53)49-59(54,55)29-15-16-29;1-9-26-21-43(26,41(52)48-58(53,54)29-15-16-29)47-37(50)34-19-28(22-49(34)40(51)36(42(5,6)7)44-27-13-11-10-12-14-27)56-38-30-17-18-35(55-8)25(4)31(30)20-32(45-38)39-46-33(23-57-39)24(2)3/h10,13-16,18,21-22,24,26-27,33,37,49H,9,11-12,17,19-20H2,1-8H3,(H,52,55)(H,53,57);8-12,17-18,20,23-24,26,28-29,32,35,37,45H,13-16,19,21-22H2,1-7H3,(H,48,51)(H,49,53);9-14,17-18,20,23-24,26,28-29,34,36,44H,1,15-16,19,21-22H2,2-8H3,(H,47,50)(H,48,52)/t24-,26-,33+,37-,43-;28-,32+,35+,37-,44-;26-,28-,34+,36-,43-/m111/s1
InChIKeyHPYOUBBVYQWGQS-FMEYRBRPSA-N
XLogP20.64
TPSA506.76 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002589.20
LogP ≤ 520.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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?
The IUPAC name of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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 (CID 158553065) is (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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?
The canonical SMILES for (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3nc(C(C)C)cs3)cc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](Nc4ccccc4)C(C)(C)C)C3)nc(-c3nc(C(C)C)cs3)cc2c1C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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?
The InChIKey is HPYOUBBVYQWGQS-FMEYRBRPSA-N. The full InChI is InChI=1S/C44H52F4N6O7S2.C44H54N6O7S2.C43H52N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36;1-24(2)34-23-58-40(47-34)33-20-31-25(3)36(56-7)18-17-30(31)39(46-33)57-28-19-35(50(22-28)41(52)37(43(4,5)6)45-27-11-9-8-10-12-27)38(51)48-44(21-32(44)26-13-14-26)42(53)49-59(54,55)29-15-16-29;1-9-26-21-43(26,41(52)48-58(53,54)29-15-16-29)47-37(50)34-19-28(22-49(34)40(51)36(42(5,6)7)44-27-13-11-10-12-14-27)56-38-30-17-18-35(55-8)25(4)31(30)20-32(45-38)39-46-33(23-57-39)24(2)3/h10,13-16,18,21-22,24,26-27,33,37,49H,9,11-12,17,19-20H2,1-8H3,(H,52,55)(H,53,57);8-12,17-18,20,23-24,26,28-29,32,35,37,45H,13-16,19,21-22H2,1-7H3,(H,48,51)(H,49,53);9-14,17-18,20,23-24,26,28-29,34,36,44H,1,15-16,19,21-22H2,2-8H3,(H,47,50)(H,48,52)/t24-,26-,33+,37-,43-;28-,32+,35+,37-,44-;26-,28-,34+,36-,43-/m111/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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?
(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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 has a molecular weight of 2589.20 g/mol, XLogP of 20.64, 42 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)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 is sourced from PubChem (CID 158553065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).