4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide

C40H48N8O8S — CID 166117930

About 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide

4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide (PubChem CID 166117930) has the molecular formula C40H48N8O8S and a molecular weight of 800.94 g/mol. Its IUPAC name is 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide
• PubChem CID: 166117930
• Molecular Formula: C40H48N8O8S
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.33
• IUPAC Name: 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1
• InChI: InChI=1S/C40H48N8O8S/c1-25-22-28(10-11-30(25)43-38-41-24-29-35(45-38)47(27-7-3-4-8-27)37(51)40(29)15-16-40)57(53,54)42-17-19-56-21-20-55-18-5-6-26-9-12-31-33(23-26)46(2)39(52)48(31)32-13-14-34(49)44-36(32)50/h9-12,22-24,27,32,42H,3-8,13-21H2,1-2H3,(H,41,43,45)(H,44,49,50)
• InChIKey: UCOFGKIHWSRDLL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 195.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide?

The IUPAC name of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide (CID 166117930) is 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide.

What is the SMILES notation for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide?

The canonical SMILES for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1.

What is the InChIKey of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide?

The InChIKey is UCOFGKIHWSRDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O8S/c1-25-22-28(10-11-30(25)43-38-41-24-29-35(45-38)47(27-7-3-4-8-27)37(51)40(29)15-16-40)57(53,54)42-17-19-56-21-20-55-18-5-6-26-9-12-31-33(23-26)46(2)39(52)48(31)32-13-14-34(49)44-36(32)50/h9-12,22-24,27,32,42H,3-8,13-21H2,1-2H3,(H,41,43,45)(H,44,49,50).

What are the key properties of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide?

4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide has a molecular weight of 800.94 g/mol, XLogP of 3.42, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 166117930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).