tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C122H163F6N9O33S3 — CID 159863237

About tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 159863237) has the molecular formula C122H163F6N9O33S3 and a molecular weight of 2493.86 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 159863237
• Molecular Formula: C122H163F6N9O33S3
• Molecular Weight: 2493.86 g/mol
• Exact Mass: 2492.04
• IUPAC Name: tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CC(C(=O)O)C1CCC(F)(F)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)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)C1CCC(F)(F)CC1)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)C1CCC(F)(F)CC1)C(=O)NS(=O)(=O)OC1CC1
• InChI: InChI=1S/2C39H51F2N3O10S.C30H39N3O9S.C14H22F2O4/c2*1-6-25-20-38(25,36(48)43-55(49,50)54-26-7-8-26)21-32(45)31-18-28(52-34-29-10-9-27(51-5)17-24(29)13-16-42-34)22-44(31)35(47)30(19-33(46)53-37(2,3)4)23-11-14-39(40,41)15-12-23;1-6-19-15-30(19,27(35)32-43(37,38)42-20-7-8-20)16-25(34)24-14-22(17-33(24)28(36)41-29(2,3)4)40-26-23-10-9-21(39-5)13-18(23)11-12-31-26;1-13(2,3)20-11(17)8-10(12(18)19)9-4-6-14(15,16)7-5-9/h2*9-10,13,16-17,23,25-26,28,30-31H,6-8,11-12,14-15,18-22H2,1-5H3,(H,43,48);9-13,19-20,22,24H,6-8,14-17H2,1-5H3,(H,32,35);9-10H,4-8H2,1-3H3,(H,18,19)/t25-,28-,30+,31+,38-;25-,28-,30-,31+,38-;19-,22-,24+,30-;/m111./s1
• InChIKey: NRKIYFPRZBTYOU-PPWMGWMFSA-N
• XLogP: 18.52
• TPSA: 549.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 45
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.86
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 159863237) is tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(C(=O)O)C1CCC(F)(F)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)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)C1CCC(F)(F)CC1)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)C1CCC(F)(F)CC1)C(=O)NS(=O)(=O)OC1CC1.

What is the InChIKey of tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is NRKIYFPRZBTYOU-PPWMGWMFSA-N. The full InChI is InChI=1S/2C39H51F2N3O10S.C30H39N3O9S.C14H22F2O4/c2*1-6-25-20-38(25,36(48)43-55(49,50)54-26-7-8-26)21-32(45)31-18-28(52-34-29-10-9-27(51-5)17-24(29)13-16-42-34)22-44(31)35(47)30(19-33(46)53-37(2,3)4)23-11-14-39(40,41)15-12-23;1-6-19-15-30(19,27(35)32-43(37,38)42-20-7-8-20)16-25(34)24-14-22(17-33(24)28(36)41-29(2,3)4)40-26-23-10-9-21(39-5)13-18(23)11-12-31-26;1-13(2,3)20-11(17)8-10(12(18)19)9-4-6-14(15,16)7-5-9/h2*9-10,13,16-17,23,25-26,28,30-31H,6-8,11-12,14-15,18-22H2,1-5H3,(H,43,48);9-13,19-20,22,24H,6-8,14-17H2,1-5H3,(H,32,35);9-10H,4-8H2,1-3H3,(H,18,19)/t25-,28-,30+,31+,38-;25-,28-,30-,31+,38-;19-,22-,24+,30-;/m111./s1.

What are the key properties of tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 2493.86 g/mol, XLogP of 18.52, 45 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;tert-butyl (3R)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 159863237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).