C126H164Cl2N16O30S3 — CID 162169911
tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-isoquinolin-1-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 162169911) has the molecular formula C126H164Cl2N16O30S3 and a molecular weight of 2549.89 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-isoquinolin-1-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dihydrochloride.
| Compound Name | tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-isoquinolin-1-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dihydrochloride |
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| PubChem CID | 162169911 |
| Molecular Formula | C126H164Cl2N16O30S3 |
| Molecular Weight | 2549.89 g/mol |
| Exact Mass | 2547.03 |
| IUPAC Name | tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-isoquinolin-1-yloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dihydrochloride |
| SMILES | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)O.Cl.Cl |
| InChI | InChI=1S/C38H51N5O8S.C32H40N4O7S.C27H32N4O5S.C19H22N2O5.C10H17NO5.2ClH/c1-8-25-21-38(25,33(46)42-52(48,49)37(16-17-37)20-23-13-14-23)41-30(44)28-19-26(50-31-27-12-10-9-11-24(27)15-18-39-31)22-43(28)32(45)29(35(2,3)4)40-34(47)51-36(5,6)7;1-5-22-18-32(22,28(38)35-44(40,41)31(13-14-31)17-20-10-11-20)34-26(37)25-16-23(19-36(25)29(39)43-30(2,3)4)42-27-24-9-7-6-8-21(24)12-15-33-27;1-2-19-15-27(19,25(33)31-37(34,35)26(10-11-26)14-17-7-8-17)30-23(32)22-13-20(16-29-22)36-24-21-6-4-3-5-18(21)9-12-28-24;1-19(2,3)26-18(24)21-11-13(10-15(21)17(22)23)25-16-14-7-5-4-6-12(14)8-9-20-16;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;;/h8-12,15,18,23,25-26,28-29H,1,13-14,16-17,19-22H2,2-7H3,(H,40,47)(H,41,44)(H,42,46);5-9,12,15,20,22-23,25H,1,10-11,13-14,16-19H2,2-4H3,(H,34,37)(H,35,38);2-6,9,12,17,19-20,22,29H,1,7-8,10-11,13-16H2,(H,30,32)(H,31,33);4-9,13,15H,10-11H2,1-3H3,(H,22,23);6-7,12H,4-5H2,1-3H3,(H,13,14);2*1H/t25-,26-,28+,29-,38-;22-,23-,25+,32-;19-,20-,22+,27-;13-,15+;6-,7+;;/m11111../s1 |
| InChIKey | QTHYFKRHKQHDSL-QYCRGDNSSA-N |
| XLogP | 14.74 |
| TPSA | 619.62 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2549.89 |
| LogP ≤ 5 | 14.74 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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