(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C35H43N7O7S — CID 25064085

About (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 25064085) has the molecular formula C35H43N7O7S and a molecular weight of 705.84 g/mol. Its IUPAC name is (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 25064085
• Molecular Formula: C35H43N7O7S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.29
• IUPAC Name: (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)NC(=O)[C@H](Nc1nc(C)cc(C)n1)C(C)C
• InChI: InChI=1S/C35H43N7O7S/c1-7-23-17-35(23,33(45)41-50(46,47)26-9-10-26)42-18-25(49-32-27-11-8-24(48-6)15-22(27)12-13-36-32)16-28(42)30(43)40-31(44)29(19(2)3)39-34-37-20(4)14-21(5)38-34/h7-8,11-15,19,23,25-26,28-29H,1,9-10,16-18H2,2-6H3,(H,41,45)(H,37,38,39)(H,40,43,44)/t23-,25-,28+,29-,35-/m1/s1
• InChIKey: WDNPSRCIHNABAV-IFXDGBDISA-N
• XLogP: 2.80
• TPSA: 181.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 25064085) is (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)NC(=O)[C@H](Nc1nc(C)cc(C)n1)C(C)C.

What is the InChIKey of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is WDNPSRCIHNABAV-IFXDGBDISA-N. The full InChI is InChI=1S/C35H43N7O7S/c1-7-23-17-35(23,33(45)41-50(46,47)26-9-10-26)42-18-25(49-32-27-11-8-24(48-6)15-22(27)12-13-36-32)16-28(42)30(43)40-31(44)29(19(2)3)39-34-37-20(4)14-21(5)38-34/h7-8,11-15,19,23,25-26,28-29H,1,9-10,16-18H2,2-6H3,(H,41,45)(H,37,38,39)(H,40,43,44)/t23-,25-,28+,29-,35-/m1/s1.

What are the key properties of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 705.84 g/mol, XLogP of 2.80, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25064085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).