tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C118H154FN11O28S3 — CID 158380685

About tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158380685) has the molecular formula C118H154FN11O28S3 and a molecular weight of 2289.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-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)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 158380685
• Molecular Formula: C118H154FN11O28S3
• Molecular Weight: 2289.78 g/mol
• Exact Mass: 2288.01
• IUPAC Name: tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-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](Oc2cc(-c3ccccc3F)nc(C3CC3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(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](Oc2ccnc(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
• InChI: InChI=1S/C41H51FN4O9S.C39H53N3O10S.C38H50N4O9S/c1-5-25-21-41(25,39(50)45-56(51,52)55-27-16-17-27)22-34(47)33-18-28(23-46(33)38(49)30(40(2,3)4)19-36(48)54-26-10-6-7-11-26)53-35-20-32(29-12-8-9-13-31(29)42)43-37(44-35)24-14-15-24;1-6-26-21-39(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;1-5-25-21-38(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/h5,8-9,12-13,20,24-28,30,33H,1,6-7,10-11,14-19,21-23H2,2-4H3,(H,45,50);14-18,24,26-27,29,31-32H,6-13,19-23H2,1-5H3,(H,41,46);6-8,11-12,17-18,25-30H,5,9-10,13-16,19-23H2,1-4H3,(H,41,46)/t25-,28-,30-,33+,41-;26-,29?,31+,32+,39-;25-,28-,29-,30+,38-/m111/s1
• InChIKey: GVTBMLHNEUCWBL-ZBOJVXRXSA-N
• XLogP: 16.12
• TPSA: 509.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 46
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.78
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

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)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-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)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158380685) is tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-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)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-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)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-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](Oc2cc(-c3ccccc3F)nc(C3CC3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(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](Oc2ccnc(-c3ccccc3)n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.

What is the InChIKey of tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is GVTBMLHNEUCWBL-ZBOJVXRXSA-N. The full InChI is InChI=1S/C41H51FN4O9S.C39H53N3O10S.C38H50N4O9S/c1-5-25-21-41(25,39(50)45-56(51,52)55-27-16-17-27)22-34(47)33-18-28(23-46(33)38(49)30(40(2,3)4)19-36(48)54-26-10-6-7-11-26)53-35-20-32(29-12-8-9-13-31(29)42)43-37(44-35)24-14-15-24;1-6-26-21-39(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;1-5-25-21-38(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/h5,8-9,12-13,20,24-28,30,33H,1,6-7,10-11,14-19,21-23H2,2-4H3,(H,45,50);14-18,24,26-27,29,31-32H,6-13,19-23H2,1-5H3,(H,41,46);6-8,11-12,17-18,25-30H,5,9-10,13-16,19-23H2,1-4H3,(H,41,46)/t25-,28-,30-,33+,41-;26-,29?,31+,32+,39-;25-,28-,29-,30+,38-/m111/s1.

What are the key properties of tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 2289.78 g/mol, XLogP of 16.12, 46 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-4-oxobutanoate;cyclopentyl (3S)-3-[(2S,4R)-4-[2-cyclopropyl-6-(2-fluorophenyl)pyrimidin-4-yl]oxy-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(2-phenylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158380685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).