tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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

C81H112N6O25S2 — CID 161311924

About tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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

tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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 (PubChem CID 161311924) has the molecular formula C81H112N6O25S2 and a molecular weight of 1633.94 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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
• PubChem CID: 161311924
• Molecular Formula: C81H112N6O25S2
• Molecular Weight: 1633.94 g/mol
• Exact Mass: 1632.71
• IUPAC Name: tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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
• SMILES: CC(C)(C)[C@H](CC(=O)O[C@H]1CCOC1)C(=O)O.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)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
• InChI: InChI=1S/C38H51N3O11S.C31H41N3O9S.C12H20O5/c1-7-24-19-38(24,35(45)40-53(46,47)52-37(5)12-13-37)20-31(42)30-17-27(51-33-28-9-8-25(48-6)16-23(28)10-14-39-33)21-41(30)34(44)29(36(2,3)4)18-32(43)50-26-11-15-49-22-26;1-7-20-16-31(20,27(36)33-44(38,39)43-30(5)11-12-30)17-25(35)24-15-22(18-34(24)28(37)42-29(2,3)4)41-26-23-9-8-21(40-6)14-19(23)10-13-32-26;1-12(2,3)9(11(14)15)6-10(13)17-8-4-5-16-7-8/h8-10,14,16,24,26-27,29-30H,7,11-13,15,17-22H2,1-6H3,(H,40,45);8-10,13-14,20,22,24H,7,11-12,15-18H2,1-6H3,(H,33,36);8-9H,4-7H2,1-3H3,(H,14,15)/t24-,26+,27-,29-,30+,38-;20-,22-,24+,31-;8-,9+/m110/s1
• InChIKey: VIZSDUSHPSQZOE-UHFOVOHQSA-N
• XLogP: 10.04
• TPSA: 399.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.94
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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?

The IUPAC name of tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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 (CID 161311924) is tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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.

What is the SMILES notation for tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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?

The canonical SMILES for tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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 is CC(C)(C)[C@H](CC(=O)O[C@H]1CCOC1)C(=O)O.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)OC1(C)CC1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)O[C@H]1CCOC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.

What is the InChIKey of tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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?

The InChIKey is VIZSDUSHPSQZOE-UHFOVOHQSA-N. The full InChI is InChI=1S/C38H51N3O11S.C31H41N3O9S.C12H20O5/c1-7-24-19-38(24,35(45)40-53(46,47)52-37(5)12-13-37)20-31(42)30-17-27(51-33-28-9-8-25(48-6)16-23(28)10-14-39-33)21-41(30)34(44)29(36(2,3)4)18-32(43)50-26-11-15-49-22-26;1-7-20-16-31(20,27(36)33-44(38,39)43-30(5)11-12-30)17-25(35)24-15-22(18-34(24)28(37)42-29(2,3)4)41-26-23-9-8-21(40-6)14-19(23)10-13-32-26;1-12(2,3)9(11(14)15)6-10(13)17-8-4-5-16-7-8/h8-10,14,16,24,26-27,29-30H,7,11-13,15,17-22H2,1-6H3,(H,40,45);8-10,13-14,20,22,24H,7,11-12,15-18H2,1-6H3,(H,33,36);8-9H,4-7H2,1-3H3,(H,14,15)/t24-,26+,27-,29-,30+,38-;20-,22-,24+,31-;8-,9+/m110/s1.

What are the key properties of tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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?

tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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 has a molecular weight of 1633.94 g/mol, XLogP of 10.04, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-3,3-dimethyl-2-[2-oxo-2-[(3S)-oxolan-3-yl]oxyethyl]butanoic acid;[(3S)-oxolan-3-yl] (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 is sourced from PubChem (CID 161311924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).