(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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

C131H156ClN19O22S6 — CID 162129365

IUPAC(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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
SMILESC=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](Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3CC(C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](Nc4ccc(Cl)cc4)C(C)(C)C)C3)nc(-c3nc(C(C)C)cs3)cc2c1C
InChIInChI=1S/C44H53ClN6O7S2.C44H51N7O8S2.C43H52N6O7S2/c1-23(2)34-22-59-40(48-34)33-19-31-24(3)36(57-7)17-16-30(31)39(47-33)58-28-18-35(51(21-28)41(53)37(43(4,5)6)46-27-12-10-26(45)11-13-27)38(52)49-44(20-32(44)25-8-9-25)42(54)50-60(55,56)29-14-15-29;1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-38(52)32-18-26(21-51(32)40(53)37(43(5,6)7)48-42-47-29-12-10-11-13-34(29)59-42)58-35-19-30(39-46-31(22-60-39)23(2)3)45-36-24(4)33(57-8)17-16-28(35)36;1-9-26-21-43(26,41(52)48-58(53,54)29-15-16-29)47-38(50)33-19-28(22-49(33)40(51)37(42(5,6)7)44-27-13-11-10-12-14-27)56-35-20-31(39-46-32(23-57-39)24(2)3)45-36-25(4)34(55-8)18-17-30(35)36/h10-13,16-17,19,22-23,25,28-29,32,35,37,46H,8-9,14-15,18,20-21H2,1-7H3,(H,49,52)(H,50,54);9-13,16-17,19,22-23,25-27,32,37H,1,14-15,18,20-21H2,2-8H3,(H,47,48)(H,49,52)(H,50,54);9-14,17-18,20,23-24,26,28-29,33,37,44H,1,15-16,19,21-22H2,2-8H3,(H,47,50)(H,48,52)/t28-,32+,35?,37-,44-;25-,26-,32+,37-,44-;26-,28-,33+,37-,43-/m111/s1
InChIKeyZILQIVFRLCFNAN-BGFMGVAYSA-N
MW2576.65 g/mol
LogP20.05
Rot. Bonds42

About (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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-[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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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 (PubChem CID 162129365) has the molecular formula C131H156ClN19O22S6 and a molecular weight of 2576.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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
PubChem CID162129365
Molecular FormulaC131H156ClN19O22S6
Molecular Weight2576.65 g/mol
Exact Mass2573.97
IUPAC Name(2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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
SMILESC=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](Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3CC(C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](Nc4ccc(Cl)cc4)C(C)(C)C)C3)nc(-c3nc(C(C)C)cs3)cc2c1C
InChIInChI=1S/C44H53ClN6O7S2.C44H51N7O8S2.C43H52N6O7S2/c1-23(2)34-22-59-40(48-34)33-19-31-24(3)36(57-7)17-16-30(31)39(47-33)58-28-18-35(51(21-28)41(53)37(43(4,5)6)46-27-12-10-26(45)11-13-27)38(52)49-44(20-32(44)25-8-9-25)42(54)50-60(55,56)29-14-15-29;1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-38(52)32-18-26(21-51(32)40(53)37(43(5,6)7)48-42-47-29-12-10-11-13-34(29)59-42)58-35-19-30(39-46-31(22-60-39)23(2)3)45-36-24(4)33(57-8)17-16-28(35)36;1-9-26-21-43(26,41(52)48-58(53,54)29-15-16-29)47-38(50)33-19-28(22-49(33)40(51)37(42(5,6)7)44-27-13-11-10-12-14-27)56-35-20-31(39-46-32(23-57-39)24(2)3)45-36-25(4)34(55-8)18-17-30(35)36/h10-13,16-17,19,22-23,25,28-29,32,35,37,46H,8-9,14-15,18,20-21H2,1-7H3,(H,49,52)(H,50,54);9-13,16-17,19,22-23,25-27,32,37H,1,14-15,18,20-21H2,2-8H3,(H,47,48)(H,49,52)(H,50,54);9-14,17-18,20,23-24,26,28-29,33,37,44H,1,15-16,19,21-22H2,2-8H3,(H,47,50)(H,48,52)/t28-,32+,35?,37-,44-;25-,26-,32+,37-,44-;26-,28-,33+,37-,43-/m111/s1
InChIKeyZILQIVFRLCFNAN-BGFMGVAYSA-N
XLogP20.05
TPSA532.79 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds42
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002576.65
LogP ≤ 520.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

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)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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?
The IUPAC name of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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 (CID 162129365) is (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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?
The canonical SMILES for (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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 is 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](Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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](Nc1nc2ccccc2o1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(O[C@@H]3CC(C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](Nc4ccc(Cl)cc4)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)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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?
The InChIKey is ZILQIVFRLCFNAN-BGFMGVAYSA-N. The full InChI is InChI=1S/C44H53ClN6O7S2.C44H51N7O8S2.C43H52N6O7S2/c1-23(2)34-22-59-40(48-34)33-19-31-24(3)36(57-7)17-16-30(31)39(47-33)58-28-18-35(51(21-28)41(53)37(43(4,5)6)46-27-12-10-26(45)11-13-27)38(52)49-44(20-32(44)25-8-9-25)42(54)50-60(55,56)29-14-15-29;1-9-25-20-44(25,41(54)50-61(55,56)27-14-15-27)49-38(52)32-18-26(21-51(32)40(53)37(43(5,6)7)48-42-47-29-12-10-11-13-34(29)59-42)58-35-19-30(39-46-31(22-60-39)23(2)3)45-36-24(4)33(57-8)17-16-28(35)36;1-9-26-21-43(26,41(52)48-58(53,54)29-15-16-29)47-38(50)33-19-28(22-49(33)40(51)37(42(5,6)7)44-27-13-11-10-12-14-27)56-35-20-31(39-46-32(23-57-39)24(2)3)45-36-25(4)34(55-8)18-17-30(35)36/h10-13,16-17,19,22-23,25,28-29,32,35,37,46H,8-9,14-15,18,20-21H2,1-7H3,(H,49,52)(H,50,54);9-13,16-17,19,22-23,25-27,32,37H,1,14-15,18,20-21H2,2-8H3,(H,47,48)(H,49,52)(H,50,54);9-14,17-18,20,23-24,26,28-29,33,37,44H,1,15-16,19,21-22H2,2-8H3,(H,47,50)(H,48,52)/t28-,32+,35?,37-,44-;25-,26-,32+,37-,44-;26-,28-,33+,37-,43-/m111/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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-[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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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 has a molecular weight of 2576.65 g/mol, XLogP of 20.05, 42 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-anilino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-(1,3-benzoxazol-2-ylamino)-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-(4-chloroanilino)-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 is sourced from PubChem (CID 162129365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).