tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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

C116H156F3N9O31S3 — CID 157082650

About tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 157082650) has the molecular formula C116H156F3N9O31S3 and a molecular weight of 2325.75 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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: 157082650
• Molecular Formula: C116H156F3N9O31S3
• Molecular Weight: 2325.75 g/mol
• Exact Mass: 2324.00
• IUPAC Name: tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1(C)CCCCC1)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)C1CCOCC1)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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
• InChI: InChI=1S/C40H55N3O10S.C38H50F3N3O10S.C38H51N3O11S/c1-7-26-22-40(26,37(47)42-54(48,49)53-27-11-12-27)23-33(44)32-20-29(51-35-30-14-13-28(50-6)19-25(30)15-18-41-35)24-43(32)36(46)31(21-34(45)52-38(2,3)4)39(5)16-9-8-10-17-39;1-9-23-19-37(23,33(48)43-55(49,50)54-36(7)13-14-36)20-29(45)28-17-25(52-31-26-11-10-24(51-8)16-22(26)12-15-42-31)21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)38(39,40)41;1-6-25-20-38(25,36(45)40-53(46,47)52-26-7-8-26)21-32(42)31-18-28(50-34-29-10-9-27(48-5)17-24(29)11-14-39-34)22-41(31)35(44)30(23-12-15-49-16-13-23)19-33(43)51-37(2,3)4/h13-15,18-19,26-27,29,31-32H,7-12,16-17,20-24H2,1-6H3,(H,42,47);10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);9-11,14,17,23,25-26,28,30-31H,6-8,12-13,15-16,18-22H2,1-5H3,(H,40,45)/t26-,29?,31-,32+,40-;23-,25-,27-,28+,37-;25-,28?,30+,31+,38-/m111/s1
• InChIKey: ADSPFSCIROXGHP-WTIBMPRXSA-N
• XLogP: 15.94
• TPSA: 511.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 45
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2325.75
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 157082650) is tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1(C)CCCCC1)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)C1CCOCC1)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(F)(F)F)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.

What is the InChIKey of tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 ADSPFSCIROXGHP-WTIBMPRXSA-N. The full InChI is InChI=1S/C40H55N3O10S.C38H50F3N3O10S.C38H51N3O11S/c1-7-26-22-40(26,37(47)42-54(48,49)53-27-11-12-27)23-33(44)32-20-29(51-35-30-14-13-28(50-6)19-25(30)15-18-41-35)24-43(32)36(46)31(21-34(45)52-38(2,3)4)39(5)16-9-8-10-17-39;1-9-23-19-37(23,33(48)43-55(49,50)54-36(7)13-14-36)20-29(45)28-17-25(52-31-26-11-10-24(51-8)16-22(26)12-15-42-31)21-44(28)32(47)27(34(2,3)4)18-30(46)53-35(5,6)38(39,40)41;1-6-25-20-38(25,36(45)40-53(46,47)52-26-7-8-26)21-32(42)31-18-28(50-34-29-10-9-27(48-5)17-24(29)11-14-39-34)22-41(31)35(44)30(23-12-15-49-16-13-23)19-33(43)51-37(2,3)4/h13-15,18-19,26-27,29,31-32H,7-12,16-17,20-24H2,1-6H3,(H,42,47);10-12,15-16,23,25,27-28H,9,13-14,17-21H2,1-8H3,(H,43,48);9-11,14,17,23,25-26,28,30-31H,6-8,12-13,15-16,18-22H2,1-5H3,(H,40,45)/t26-,29?,31-,32+,40-;23-,25-,27-,28+,37-;25-,28?,30+,31+,38-/m111/s1.

What are the key properties of tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 2325.75 g/mol, XLogP of 15.94, 45 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(2S)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate;(1,1,1-trifluoro-2-methylpropan-2-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 157082650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).