C130H140Cl2F12N14O33S3 — CID 158088209
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-1-carboxylate;1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 158088209) has the molecular formula C130H140Cl2F12N14O33S3 and a molecular weight of 2821.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-1-carboxylate;1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;hydrochloride.
| Compound Name | tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-1-carboxylate;1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;hydrochloride |
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| PubChem CID | 158088209 |
| Molecular Formula | C130H140Cl2F12N14O33S3 |
| Molecular Weight | 2821.70 g/mol |
| Exact Mass | 2818.81 |
| IUPAC Name | tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-1-carboxylate;1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(4R)-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;hydrochloride |
| SMILES | C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N1C[C@H](O)CC1C(=O)O.COc1ccc2c(Cl)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.COc1ccc2c(O[C@@H]3CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.Cl |
| InChI | InChI=1S/C36H39F3N4O9S.C31H31F3N4O7S.C27H27F3N2O7.C17H11ClF3NO2.C10H17NO5.C9H14N2O3S.ClH/c1-6-22-18-35(22,32(45)42-53(47,48)26-12-13-26)41-30(44)29-17-25(19-43(29)33(46)52-34(2,3)4)50-31-27-14-11-24(49-5)15-21(27)16-28(40-31)20-7-9-23(10-8-20)51-36(37,38)39;1-3-19-15-30(19,29(40)38-46(41,42)23-9-10-23)37-27(39)26-14-22(16-35-26)44-28-24-11-8-21(43-2)12-18(24)13-25(36-28)17-4-6-20(7-5-17)45-31(32,33)34;1-26(2,3)39-25(35)32-14-19(13-22(32)24(33)34)37-23-20-10-9-18(36-4)11-16(20)12-21(31-23)15-5-7-17(8-6-15)38-27(28,29)30;1-23-13-6-7-14-11(8-13)9-15(22-16(14)18)10-2-4-12(5-3-10)24-17(19,20)21;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;/h6-11,14-16,22,25-26,29H,1,12-13,17-19H2,2-5H3,(H,41,44)(H,42,45);3-8,11-13,19,22-23,26,35H,1,9-10,14-16H2,2H3,(H,37,39)(H,38,40);5-12,19,22H,13-14H2,1-4H3,(H,33,34);2-9H,1H3;6-7,12H,4-5H2,1-3H3,(H,13,14);2,6-7H,1,3-5,10H2,(H,11,12);1H/t22-,25-,29+,35-;19-,22-,26+,30-;19-,22?;;6-,7?;6-,9-;/m111.11./s1 |
| InChIKey | XRRDHSQNOUAFNP-NWZGDQECSA-N |
| XLogP | 20.30 |
| TPSA | 622.51 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2821.70 |
| LogP ≤ 5 | 20.30 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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