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]phenyl]but-3-ynyl]octanamide

C46H47N7O5S — CID 166461794

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]phenyl]but-3-ynyl]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]phenyl]but-3-ynyl]octanamide (PubChem CID 166461794) has the molecular formula C46H47N7O5S and a molecular weight of 809.99 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]phenyl]but-3-ynyl]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]phenyl]but-3-ynyl]octanamide
• PubChem CID: 166461794
• Molecular Formula: C46H47N7O5S
• Molecular Weight: 809.99 g/mol
• Exact Mass: 809.34
• 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]phenyl]but-3-ynyl]octanamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C#CCCNC(=O)CCCCCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C46H47N7O5S/c1-28-27-48-41-40-32-20-21-33(50-34(32)22-24-37(40)59-43(41)45(57)49-28)30-18-16-29(17-19-30)11-8-9-26-47-38(54)15-7-5-3-4-6-12-31-13-10-14-35-42(31)52(2)46(58)53(35)36-23-25-39(55)51-44(36)56/h10,13-14,16-22,24,28,36,48H,3-7,9,12,15,23,25-27H2,1-2H3,(H,47,54)(H,49,57)(H,51,55,56)/t28-,36?/m1/s1
• InChIKey: CVNUYJANQVFXNC-CVDXLTRCSA-N
• XLogP: 6.73
• TPSA: 156.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]phenyl]but-3-ynyl]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]phenyl]but-3-ynyl]octanamide (CID 166461794) 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]phenyl]but-3-ynyl]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]phenyl]but-3-ynyl]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]phenyl]but-3-ynyl]octanamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C#CCCNC(=O)CCCCCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)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]phenyl]but-3-ynyl]octanamide?

The InChIKey is CVNUYJANQVFXNC-CVDXLTRCSA-N. The full InChI is InChI=1S/C46H47N7O5S/c1-28-27-48-41-40-32-20-21-33(50-34(32)22-24-37(40)59-43(41)45(57)49-28)30-18-16-29(17-19-30)11-8-9-26-47-38(54)15-7-5-3-4-6-12-31-13-10-14-35-42(31)52(2)46(58)53(35)36-23-25-39(55)51-44(36)56/h10,13-14,16-22,24,28,36,48H,3-7,9,12,15,23,25-27H2,1-2H3,(H,47,54)(H,49,57)(H,51,55,56)/t28-,36?/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]phenyl]but-3-ynyl]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]phenyl]but-3-ynyl]octanamide has a molecular weight of 809.99 g/mol, XLogP of 6.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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]phenyl]but-3-ynyl]octanamide is sourced from PubChem (CID 166461794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).