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

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 89042941) has the molecular formula C35H38ClIN6O7S and a molecular weight of 849.15 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide
PubChem CID	89042941
Molecular Formula	C35H38ClIN6O7S
Molecular Weight	849.15 g/mol
Exact Mass	848.13
IUPAC Name	(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]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(Nc3cccc(C#N)c3)C(C)(C)C)C2)c2cc(Cl)ccc12
InChI	InChI=1S/C35H38ClIN6O7S/c1-34(2,3)29(40-21-7-5-6-19(12-21)16-38)32(45)43-18-22(50-31-25-13-20(36)8-11-24(25)27(49-4)17-39-31)14-26(43)30(44)41-35(15-28(35)37)33(46)42-51(47,48)23-9-10-23/h5-8,11-13,17,22-23,26,28-29,40H,9-10,14-15,18H2,1-4H3,(H,41,44)(H,42,46)/t22-,26+,28-,29?,35-/m1/s1
InChIKey	PBLWSAXLGBALAW-XHCIHFPCSA-N
XLogP	4.31
TPSA	179.82 Å²
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	849.15
LogP ≤ 5	4.31
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide (CID 89042941) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]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(Nc3cccc(C#N)c3)C(C)(C)C)C2)c2cc(Cl)ccc12.

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

The InChIKey is PBLWSAXLGBALAW-XHCIHFPCSA-N. The full InChI is InChI=1S/C35H38ClIN6O7S/c1-34(2,3)29(40-21-7-5-6-19(12-21)16-38)32(45)43-18-22(50-31-25-13-20(36)8-11-24(25)27(49-4)17-39-31)14-26(43)30(44)41-35(15-28(35)37)33(46)42-51(47,48)23-9-10-23/h5-8,11-13,17,22-23,26,28-29,40H,9-10,14-15,18H2,1-4H3,(H,41,44)(H,42,46)/t22-,26+,28-,29?,35-/m1/s1.

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 849.15 g/mol, XLogP of 4.31, 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-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89042941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).