[5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C36H43ClFN5O7S — CID 59319378

About [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59319378) has the molecular formula C36H43ClFN5O7S and a molecular weight of 744.29 g/mol. Its IUPAC name is [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59319378
• Molecular Formula: C36H43ClFN5O7S
• Molecular Weight: 744.29 g/mol
• Exact Mass: 743.26
• IUPAC Name: [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)C(Nc1cccc(F)c1)C(=O)N1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C1CC1
• InChI: InChI=1S/C36H43ClFN5O7S/c1-35(2,3)30(39-23-8-5-7-22(38)14-23)32(45)43-18-24(50-34(47)42-17-21-6-4-9-28(37)26(21)19-42)15-29(43)31(44)40-36(16-27(36)20-10-11-20)33(46)41-51(48,49)25-12-13-25/h4-9,14,20,24-25,27,29-30,39H,10-13,15-19H2,1-3H3,(H,40,44)(H,41,46)
• InChIKey: WLHOIHPMNLUUIC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.29
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 59319378) is [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)C(Nc1cccc(F)c1)C(=O)N1CC(OC(=O)N2Cc3cccc(Cl)c3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C1CC1.

What is the InChIKey of [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WLHOIHPMNLUUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClFN5O7S/c1-35(2,3)30(39-23-8-5-7-22(38)14-23)32(45)43-18-24(50-34(47)42-17-21-6-4-9-28(37)26(21)19-42)15-29(43)31(44)40-36(16-27(36)20-10-11-20)33(46)41-51(48,49)25-12-13-25/h4-9,14,20,24-25,27,29-30,39H,10-13,15-19H2,1-3H3,(H,40,44)(H,41,46).

What are the key properties of [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?

[5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 744.29 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59319378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).