10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide

C50H57N7O6S — CID 166461426

About 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide

10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide (PubChem CID 166461426) has the molecular formula C50H57N7O6S and a molecular weight of 884.12 g/mol. Its IUPAC name is 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide.

Molecular Properties

• Compound Name: 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide
• PubChem CID: 166461426
• Molecular Formula: C50H57N7O6S
• Molecular Weight: 884.12 g/mol
• Exact Mass: 883.41
• IUPAC Name: 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(OC6CCC(NC(=O)CCCCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C50H57N7O6S/c1-30-29-51-45-44-36-22-23-37(54-38(36)24-26-41(44)64-47(45)49(61)52-30)32-14-10-15-35(28-32)63-34-20-18-33(19-21-34)53-42(58)17-9-7-5-3-4-6-8-12-31-13-11-16-39-46(31)56(2)50(62)57(39)40-25-27-43(59)55-48(40)60/h10-11,13-16,22-24,26,28,30,33-34,40,51H,3-9,12,17-21,25,27,29H2,1-2H3,(H,52,61)(H,53,58)(H,55,59,60)/t30-,33?,34?,40?/m1/s1
• InChIKey: CCPOAZSQIZDIDC-PDNVRRCPSA-N
• XLogP: 8.46
• TPSA: 165.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.12
LogP ≤ 5	8.46
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 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide?

The IUPAC name of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide (CID 166461426) is 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide.

What is the SMILES notation for 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide?

The canonical SMILES for 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(OC6CCC(NC(=O)CCCCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1.

What is the InChIKey of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide?

The InChIKey is CCPOAZSQIZDIDC-PDNVRRCPSA-N. The full InChI is InChI=1S/C50H57N7O6S/c1-30-29-51-45-44-36-22-23-37(54-38(36)24-26-41(44)64-47(45)49(61)52-30)32-14-10-15-35(28-32)63-34-20-18-33(19-21-34)53-42(58)17-9-7-5-3-4-6-8-12-31-13-11-16-39-46(31)56(2)50(62)57(39)40-25-27-43(59)55-48(40)60/h10-11,13-16,22-24,26,28,30,33-34,40,51H,3-9,12,17-21,25,27,29H2,1-2H3,(H,52,61)(H,53,58)(H,55,59,60)/t30-,33?,34?,40?/m1/s1.

What are the key properties of 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide?

10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide has a molecular weight of 884.12 g/mol, XLogP of 8.46, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-N-[4-[3-[(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]decanamide is sourced from PubChem (CID 166461426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).