bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)

C135H166F12N20O31S4 — CID 157222501

About bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)

bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) (PubChem CID 157222501) has the molecular formula C135H166F12N20O31S4 and a molecular weight of 2921.17 g/mol. Its IUPAC name is bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione).

Molecular Properties

• Compound Name: bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)
• PubChem CID: 157222501
• Molecular Formula: C135H166F12N20O31S4
• Molecular Weight: 2921.17 g/mol
• Exact Mass: 2919.07
• IUPAC Name: bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C35H47N5O7S.C34H45N5O8S.2C29H37N5O6S.2C4F6O2/c1-8-22-18-35(22,32(44)39-48(45,46)24-13-14-24)38-29(42)26-17-23(47-30-25-12-10-9-11-21(25)15-16-36-30)20-40(26)31(43)28(34(5,6)7)37-27(41)19-33(2,3)4;1-8-21-18-34(21,30(42)38-48(44,45)23-13-14-23)37-27(40)25-17-22(46-28-24-12-10-9-11-20(24)15-16-35-28)19-39(25)29(41)26(32(2,3)4)36-31(43)47-33(5,6)7;2*1-5-18-15-29(18,27(37)33-41(38,39)20-10-11-20)32-24(35)22-14-19(16-34(22)26(36)23(30)28(2,3)4)40-25-21-9-7-6-8-17(21)12-13-31-25;2*5-3(6,7)1(11)2(12)4(8,9)10/h8-12,15-16,22-24,26,28H,1,13-14,17-20H2,2-7H3,(H,37,41)(H,38,42)(H,39,44);8-12,15-16,21-23,25-26H,1,13-14,17-19H2,2-7H3,(H,36,43)(H,37,40)(H,38,42);2*5-9,12-13,18-20,22-23H,1,10-11,14-16,30H2,2-4H3,(H,32,35)(H,33,37);;/t22-,23-,26+,28-,35-;21-,22-,25+,26-,34-;2*18-,19-,22+,23-,29-;;/m1111../s1
• InChIKey: ATDSFFCFSSITTE-BLEJQUCPSA-N
• XLogP: 12.16
• TPSA: 726.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 41
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2921.17
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

The IUPAC name of bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) (CID 157222501) is bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione).

What is the SMILES notation for bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

The canonical SMILES for bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

The InChIKey is ATDSFFCFSSITTE-BLEJQUCPSA-N. The full InChI is InChI=1S/C35H47N5O7S.C34H45N5O8S.2C29H37N5O6S.2C4F6O2/c1-8-22-18-35(22,32(44)39-48(45,46)24-13-14-24)38-29(42)26-17-23(47-30-25-12-10-9-11-21(25)15-16-36-30)20-40(26)31(43)28(34(5,6)7)37-27(41)19-33(2,3)4;1-8-21-18-34(21,30(42)38-48(44,45)23-13-14-23)37-27(40)25-17-22(46-28-24-12-10-9-11-20(24)15-16-35-28)19-39(25)29(41)26(32(2,3)4)36-31(43)47-33(5,6)7;2*1-5-18-15-29(18,27(37)33-41(38,39)20-10-11-20)32-24(35)22-14-19(16-34(22)26(36)23(30)28(2,3)4)40-25-21-9-7-6-8-17(21)12-13-31-25;2*5-3(6,7)1(11)2(12)4(8,9)10/h8-12,15-16,22-24,26,28H,1,13-14,17-20H2,2-7H3,(H,37,41)(H,38,42)(H,39,44);8-12,15-16,21-23,25-26H,1,13-14,17-19H2,2-7H3,(H,36,43)(H,37,40)(H,38,42);2*5-9,12-13,18-20,22-23H,1,10-11,14-16,30H2,2-4H3,(H,32,35)(H,33,37);;/t22-,23-,26+,28-,35-;21-,22-,25+,26-,34-;2*18-,19-,22+,23-,29-;;/m1111../s1.

What are the key properties of bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione)?

bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) has a molecular weight of 2921.17 g/mol, XLogP of 12.16, 41 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide);tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione) is sourced from PubChem (CID 157222501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).