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

C31H39ClF2N6O7S2 — CID 87334023

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

(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 87334023) has the molecular formula C31H39ClF2N6O7S2 and a molecular weight of 745.27 g/mol. Its IUPAC name is (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 87334023
• Molecular Formula: C31H39ClF2N6O7S2
• Molecular Weight: 745.27 g/mol
• Exact Mass: 744.20
• IUPAC Name: (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]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]3CC(F)F)N(C(=O)C(NC(N)=S)C(C)(C)C)C2)c2cc(Cl)ccc12
• InChI: InChI=1S/C31H39ClF2N6O7S2/c1-30(2,3)24(37-29(35)48)27(42)40-14-17(47-26-20-10-16(32)5-8-19(20)22(46-4)13-36-26)11-21(40)25(41)38-31(12-15(31)9-23(33)34)28(43)39-49(44,45)18-6-7-18/h5,8,10,13,15,17-18,21,23-24H,6-7,9,11-12,14H2,1-4H3,(H,38,41)(H,39,43)(H3,35,37,48)/t15-,17-,21+,24?,31-/m1/s1
• InChIKey: PBSKNTBOEKDRGP-WJOVNGEDSA-N
• XLogP: 2.63
• TPSA: 182.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.27
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide (CID 87334023) is (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]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]3CC(F)F)N(C(=O)C(NC(N)=S)C(C)(C)C)C2)c2cc(Cl)ccc12.

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

The InChIKey is PBSKNTBOEKDRGP-WJOVNGEDSA-N. The full InChI is InChI=1S/C31H39ClF2N6O7S2/c1-30(2,3)24(37-29(35)48)27(42)40-14-17(47-26-20-10-16(32)5-8-19(20)22(46-4)13-36-26)11-21(40)25(41)38-31(12-15(31)9-23(33)34)28(43)39-49(44,45)18-6-7-18/h5,8,10,13,15,17-18,21,23-24H,6-7,9,11-12,14H2,1-4H3,(H,38,41)(H,39,43)(H3,35,37,48)/t15-,17-,21+,24?,31-/m1/s1.

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

(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 745.27 g/mol, XLogP of 2.63, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).