Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
C154H208N12O39S4 — CID 159025299
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ccnc(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CCC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
InChIInChI=1S/C39H53N3O10S.C39H52N2O10S.C38H50N4O9S.C38H53N3O10S/c1-6-26-21-39(26,37(46)41-53(47,48)52-27-12-13-27)22-33(43)32-19-29(50-35-30-15-14-28(49-5)18-25(30)16-17-40-35)23-42(32)36(45)31(24-10-8-7-9-11-24)20-34(44)51-38(2,3)4;1-10-25-21-39(25,35(45)40-52(46,47)51-38(8)16-17-38)22-31(42)30-19-27(49-32-13-11-12-24-18-26(48-9)14-15-28(24)32)23-41(30)34(44)29(36(2,3)4)20-33(43)50-37(5,6)7;1-5-25-21-38(25,36(46)41-52(47,48)51-27-15-16-27)22-31(43)30-19-28(49-32-17-18-39-34(40-32)24-11-7-6-8-12-24)23-42(30)35(45)29(37(2,3)4)20-33(44)50-26-13-9-10-14-26;1-10-24-20-38(24,34(45)40-52(46,47)51-37(8)14-15-37)21-30(42)29-18-26(49-32-27-12-11-25(48-9)17-23(27)13-16-39-32)22-41(29)33(44)28(35(2,3)4)19-31(43)50-36(5,6)7/h14-18,24,26-27,29,31-32H,6-13,19-23H2,1-5H3,(H,41,46);10-15,18,25,27,29-30H,1,16-17,19-23H2,2-9H3,(H,40,45);6-8,11-12,17-18,25-30H,5,9-10,13-16,19-23H2,1-4H3,(H,41,46);11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,40,45)/t26?,29-,31+,32+,39-;25-,27-,29-,30+,39-;25?,28-,29-,30+,38-;24-,26-,28-,29+,38-/m1111/s1
InChIKeyJUFBAVQFMSDGBO-IBNLGRRQSA-N
MW2979.67 g/mol
LogP21.34
Rot. Bonds58
About Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159025299) has the molecular formula C154H208N12O39S4 and a molecular weight of 2979.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
Molecular Properties
| Compound Name | Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate |
|---|---|
| PubChem CID | 159025299 |
| Molecular Formula | C154H208N12O39S4 |
| Molecular Weight | 2979.67 g/mol |
| Exact Mass | 2977.35 |
| IUPAC Name | tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate |
| SMILES | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ccnc(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CCC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1 |
| InChI | InChI=1S/C39H53N3O10S.C39H52N2O10S.C38H50N4O9S.C38H53N3O10S/c1-6-26-21-39(26,37(46)41-53(47,48)52-27-12-13-27)22-33(43)32-19-29(50-35-30-15-14-28(49-5)18-25(30)16-17-40-35)23-42(32)36(45)31(24-10-8-7-9-11-24)20-34(44)51-38(2,3)4;1-10-25-21-39(25,35(45)40-52(46,47)51-38(8)16-17-38)22-31(42)30-19-27(49-32-13-11-12-24-18-26(48-9)14-15-28(24)32)23-41(30)34(44)29(36(2,3)4)20-33(43)50-37(5,6)7;1-5-25-21-38(25,36(46)41-52(47,48)51-27-15-16-27)22-31(43)30-19-28(49-32-17-18-39-34(40-32)24-11-7-6-8-12-24)23-42(30)35(45)29(37(2,3)4)20-33(44)50-26-13-9-10-14-26;1-10-24-20-38(24,34(45)40-52(46,47)51-37(8)14-15-37)21-30(42)29-18-26(49-32-27-12-11-25(48-9)17-23(27)13-16-39-32)22-41(29)33(44)28(35(2,3)4)19-31(43)50-36(5,6)7/h14-18,24,26-27,29,31-32H,6-13,19-23H2,1-5H3,(H,41,46);10-15,18,25,27,29-30H,1,16-17,19-23H2,2-9H3,(H,40,45);6-8,11-12,17-18,25-30H,5,9-10,13-16,19-23H2,1-4H3,(H,41,46);11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,40,45)/t26?,29-,31+,32+,39-;25-,27-,29-,30+,39-;25?,28-,29-,30+,38-;24-,26-,28-,29+,38-/m1111/s1 |
| InChIKey | JUFBAVQFMSDGBO-IBNLGRRQSA-N |
| XLogP | 21.34 |
| TPSA | 660.77 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 209 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2979.67 |
| LogP ≤ 5 | 21.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 43 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 159025299) is tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ccnc(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CCC1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.
What is the InChIKey of Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is JUFBAVQFMSDGBO-IBNLGRRQSA-N. The full InChI is InChI=1S/C39H53N3O10S.C39H52N2O10S.C38H50N4O9S.C38H53N3O10S/c1-6-26-21-39(26,37(46)41-53(47,48)52-27-12-13-27)22-33(43)32-19-29(50-35-30-15-14-28(49-5)18-25(30)16-17-40-35)23-42(32)36(45)31(24-10-8-7-9-11-24)20-34(44)51-38(2,3)4;1-10-25-21-39(25,35(45)40-52(46,47)51-38(8)16-17-38)22-31(42)30-19-27(49-32-13-11-12-24-18-26(48-9)14-15-28(24)32)23-41(30)34(44)29(36(2,3)4)20-33(43)50-37(5,6)7;1-5-25-21-38(25,36(46)41-52(47,48)51-27-15-16-27)22-31(43)30-19-28(49-32-17-18-39-34(40-32)24-11-7-6-8-12-24)23-42(30)35(45)29(37(2,3)4)20-33(44)50-26-13-9-10-14-26;1-10-24-20-38(24,34(45)40-52(46,47)51-37(8)14-15-37)21-30(42)29-18-26(49-32-27-12-11-25(48-9)17-23(27)13-16-39-32)22-41(29)33(44)28(35(2,3)4)19-31(43)50-36(5,6)7/h14-18,24,26-27,29,31-32H,6-13,19-23H2,1-5H3,(H,41,46);10-15,18,25,27,29-30H,1,16-17,19-23H2,2-9H3,(H,40,45);6-8,11-12,17-18,25-30H,5,9-10,13-16,19-23H2,1-4H3,(H,41,46);11-13,16-17,24,26,28-29H,10,14-15,18-22H2,1-9H3,(H,40,45)/t26?,29-,31+,32+,39-;25-,27-,29-,30+,39-;25?,28-,29-,30+,38-;24-,26-,28-,29+,38-/m1111/s1.
What are the key properties of Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 2979.67 g/mol, XLogP of 21.34, 58 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3S)-3-cyclohexyl-4-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159025299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159025299 — identifiers, structure, computed properties (public domain)
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