bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C103H126N14O29S3 — CID 160527374

About bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 160527374) has the molecular formula C103H126N14O29S3 and a molecular weight of 2120.41 g/mol. Its IUPAC name is bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 160527374
• Molecular Formula: C103H126N14O29S3
• Molecular Weight: 2120.41 g/mol
• Exact Mass: 2118.80
• IUPAC Name: bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)ON1C(=O)CCC1=O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)ON1C(=O)CCC1=O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/2C36H43N5O11S.C31H40N4O7S/c2*1-6-21-17-36(21,33(46)39-53(48,49)24-8-9-24)18-27(42)26-16-23(51-31-25-10-7-22(50-5)15-20(25)13-14-37-31)19-40(26)32(45)30(35(2,3)4)38-34(47)52-41-28(43)11-12-29(41)44;1-6-19-15-31(19,29(38)34-43(39,40)22-8-9-22)16-25(36)24-14-21(17-35(24)28(37)26(32)30(2,3)4)42-27-23-10-7-20(41-5)13-18(23)11-12-33-27/h2*6-7,10,13-15,21,23-24,26,30H,1,8-9,11-12,16-19H2,2-5H3,(H,38,47)(H,39,46);6-7,10-13,19,21-22,24,26H,1,8-9,14-17,32H2,2-5H3,(H,34,38)/t2*21-,23-,26+,30-,36-;19-,21-,24+,26-,31-/m111/s1
• InChIKey: QVBUVZFUXPSUFP-DURBZHKDSA-N
• XLogP: 7.84
• TPSA: 573.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.41
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 160527374) is bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)ON1C(=O)CCC1=O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)ON1C(=O)CCC1=O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is QVBUVZFUXPSUFP-DURBZHKDSA-N. The full InChI is InChI=1S/2C36H43N5O11S.C31H40N4O7S/c2*1-6-21-17-36(21,33(46)39-53(48,49)24-8-9-24)18-27(42)26-16-23(51-31-25-10-7-22(50-5)15-20(25)13-14-37-31)19-40(26)32(45)30(35(2,3)4)38-34(47)52-41-28(43)11-12-29(41)44;1-6-19-15-31(19,29(38)34-43(39,40)22-8-9-22)16-25(36)24-14-21(17-35(24)28(37)26(32)30(2,3)4)42-27-23-10-7-20(41-5)13-18(23)11-12-33-27/h2*6-7,10,13-15,21,23-24,26,30H,1,8-9,11-12,16-19H2,2-5H3,(H,38,47)(H,39,46);6-7,10-13,19,21-22,24,26H,1,8-9,14-17,32H2,2-5H3,(H,34,38)/t2*21-,23-,26+,30-,36-;19-,21-,24+,26-,31-/m111/s1.

What are the key properties of bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 2120.41 g/mol, XLogP of 7.84, 37 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2,5-dioxopyrrolidin-1-yl) N-[(2S)-1-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 160527374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).