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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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

C137H162F12N20O32S4 — CID 158396527

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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 (PubChem CID 158396527) has the molecular formula C137H162F12N20O32S4 and a molecular weight of 2957.15 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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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.

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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
• PubChem CID: 158396527
• Molecular Formula: C137H162F12N20O32S4
• Molecular Weight: 2957.15 g/mol
• Exact Mass: 2955.04
• 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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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
• 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)OC(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)Oc1ccc(C)cc1)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/C37H43N5O8S.C34H45N5O8S.2C29H37N5O6S.2C4F6O2/c1-6-24-20-37(24,34(45)41-51(47,48)27-15-16-27)40-31(43)29-19-26(49-32-28-10-8-7-9-23(28)17-18-38-32)21-42(29)33(44)30(36(3,4)5)39-35(46)50-25-13-11-22(2)12-14-25;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/h6-14,17-18,24,26-27,29-30H,1,15-16,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45);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);;/t24-,26-,29+,30-,37-;21-,22-,25+,26-,34-;2*18-,19-,22+,23-,29-;;/m1111../s1
• InChIKey: GXPLNENSQGGOFU-ZASPIZMOSA-N
• XLogP: 12.71
• TPSA: 736.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2957.15
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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?

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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 (CID 158396527) 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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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.

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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?

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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 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)OC(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)Oc1ccc(C)cc1)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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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?

The InChIKey is GXPLNENSQGGOFU-ZASPIZMOSA-N. The full InChI is InChI=1S/C37H43N5O8S.C34H45N5O8S.2C29H37N5O6S.2C4F6O2/c1-6-24-20-37(24,34(45)41-51(47,48)27-15-16-27)40-31(43)29-19-26(49-32-28-10-8-7-9-23(28)17-18-38-32)21-42(29)33(44)30(36(3,4)5)39-35(46)50-25-13-11-22(2)12-14-25;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/h6-14,17-18,24,26-27,29-30H,1,15-16,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45);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);;/t24-,26-,29+,30-,37-;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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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?

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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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 has a molecular weight of 2957.15 g/mol, XLogP of 12.71, 41 rotatable bonds, 12 hydrogen bond donors, and 38 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;bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);(4-methylphenyl) 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 is sourced from PubChem (CID 158396527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).