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

C35H42ClIN6O7S — CID 89042911

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 89042911) has the molecular formula C35H42ClIN6O7S and a molecular weight of 853.18 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 89042911
• Molecular Formula: C35H42ClIN6O7S
• Molecular Weight: 853.18 g/mol
• Exact Mass: 852.16
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3I)N(C(=O)C(Nc3cc(C)cc(C)n3)C(C)(C)C)C2)c2cc(Cl)ccc12
• InChI: InChI=1S/C35H42ClIN6O7S/c1-18-11-19(2)39-28(12-18)40-29(34(3,4)5)32(45)43-17-21(50-31-24-13-20(36)7-10-23(24)26(49-6)16-38-31)14-25(43)30(44)41-35(15-27(35)37)33(46)42-51(47,48)22-8-9-22/h7,10-13,16,21-22,25,27,29H,8-9,14-15,17H2,1-6H3,(H,39,40)(H,41,44)(H,42,46)/t21-,25+,27-,29?,35-/m1/s1
• InChIKey: ZONLMYFUQKIBFO-LGOILKJPSA-N
• XLogP: 4.45
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	853.18
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 89042911) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is COc1cnc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3I)N(C(=O)C(Nc3cc(C)cc(C)n3)C(C)(C)C)C2)c2cc(Cl)ccc12.

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

The InChIKey is ZONLMYFUQKIBFO-LGOILKJPSA-N. The full InChI is InChI=1S/C35H42ClIN6O7S/c1-18-11-19(2)39-28(12-18)40-29(34(3,4)5)32(45)43-17-21(50-31-24-13-20(36)7-10-23(24)26(49-6)16-38-31)14-25(43)30(44)41-35(15-27(35)37)33(46)42-51(47,48)22-8-9-22/h7,10-13,16,21-22,25,27,29H,8-9,14-15,17H2,1-6H3,(H,39,40)(H,41,44)(H,42,46)/t21-,25+,27-,29?,35-/m1/s1.

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 853.18 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89042911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).