(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C36H43ClN6O8S — CID 25065555

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25065555) has the molecular formula C36H43ClN6O8S and a molecular weight of 755.29 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25065555
• Molecular Formula: C36H43ClN6O8S
• Molecular Weight: 755.29 g/mol
• Exact Mass: 754.26
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc(OC)nc1)C(C)(C)C
• InChI: InChI=1S/C36H43ClN6O8S/c1-7-20-16-36(20,34(46)42-52(47,48)24-10-11-24)43-19-23(51-33-26-14-21(37)8-12-25(26)28(49-5)18-39-33)15-27(43)31(44)41-32(45)30(35(2,3)4)40-22-9-13-29(50-6)38-17-22/h7-9,12-14,17-18,20,23-24,27,30,40H,1,10-11,15-16,19H2,2-6H3,(H,42,46)(H,41,44,45)/t20-,23-,27+,30-,36-/m1/s1
• InChIKey: XXXDUWFOCJITSS-JQGOKDRGSA-N
• XLogP: 3.84
• TPSA: 178.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.29
LogP ≤ 5	3.84
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)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 25065555) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc(OC)nc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is XXXDUWFOCJITSS-JQGOKDRGSA-N. The full InChI is InChI=1S/C36H43ClN6O8S/c1-7-20-16-36(20,34(46)42-52(47,48)24-10-11-24)43-19-23(51-33-26-14-21(37)8-12-25(26)28(49-5)18-39-33)15-27(43)31(44)41-32(45)30(35(2,3)4)40-22-9-13-29(50-6)38-17-22/h7-9,12-14,17-18,20,23-24,27,30,40H,1,10-11,15-16,19H2,2-6H3,(H,42,46)(H,41,44,45)/t20-,23-,27+,30-,36-/m1/s1.

What are the key properties of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 755.29 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(6-methoxy-3-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25065555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).