8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide

C48H53N7O6S — CID 166461223

About 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide

8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide (PubChem CID 166461223) has the molecular formula C48H53N7O6S and a molecular weight of 856.06 g/mol. Its IUPAC name is 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide.

Molecular Properties

• Compound Name: 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide
• PubChem CID: 166461223
• Molecular Formula: C48H53N7O6S
• Molecular Weight: 856.06 g/mol
• Exact Mass: 855.38
• IUPAC Name: 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(OC6CCC(NC(=O)CCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C48H53N7O6S/c1-28-27-49-43-42-34-21-22-35(52-36(34)23-25-39(42)62-45(43)47(59)50-28)29-13-17-32(18-14-29)61-33-19-15-31(16-20-33)51-40(56)12-7-5-3-4-6-9-30-10-8-11-37-44(30)54(2)48(60)55(37)38-24-26-41(57)53-46(38)58/h8,10-11,13-14,17-18,21-23,25,28,31,33,38,49H,3-7,9,12,15-16,19-20,24,26-27H2,1-2H3,(H,50,59)(H,51,56)(H,53,57,58)/t28-,31?,33?,38?/m1/s1
• InChIKey: XQVLSIPEBNFTGB-WSVRYPMPSA-N
• XLogP: 7.68
• TPSA: 165.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide?

The IUPAC name of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide (CID 166461223) is 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide.

What is the SMILES notation for 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide?

The canonical SMILES for 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(OC6CCC(NC(=O)CCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1.

What is the InChIKey of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide?

The InChIKey is XQVLSIPEBNFTGB-WSVRYPMPSA-N. The full InChI is InChI=1S/C48H53N7O6S/c1-28-27-49-43-42-34-21-22-35(52-36(34)23-25-39(42)62-45(43)47(59)50-28)29-13-17-32(18-14-29)61-33-19-15-31(16-20-33)51-40(56)12-7-5-3-4-6-9-30-10-8-11-37-44(30)54(2)48(60)55(37)38-24-26-41(57)53-46(38)58/h8,10-11,13-14,17-18,21-23,25,28,31,33,38,49H,3-7,9,12,15-16,19-20,24,26-27H2,1-2H3,(H,50,59)(H,51,56)(H,53,57,58)/t28-,31?,33?,38?/m1/s1.

What are the key properties of 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide?

8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide has a molecular weight of 856.06 g/mol, XLogP of 7.68, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenoxy]cyclohexyl]octanamide is sourced from PubChem (CID 166461223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).