2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide

C44H43N7O7S — CID 166461328

About 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide

2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide (PubChem CID 166461328) has the molecular formula C44H43N7O7S and a molecular weight of 813.94 g/mol. Its IUPAC name is 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide
• PubChem CID: 166461328
• Molecular Formula: C44H43N7O7S
• Molecular Weight: 813.94 g/mol
• Exact Mass: 813.29
• IUPAC Name: 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C#CCCNC(=O)COCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C44H43N7O7S/c1-26-24-46-40-39-30-11-12-31(48-32(30)13-16-36(39)59-41(40)43(55)47-26)29-9-6-27(7-10-29)5-3-4-19-45-38(53)25-58-22-21-57-20-18-28-8-14-33-35(23-28)50(2)44(56)51(33)34-15-17-37(52)49-42(34)54/h6-14,16,23,26,34,46H,4,15,17-22,24-25H2,1-2H3,(H,45,53)(H,47,55)(H,49,52,54)/t26-,34?/m1/s1
• InChIKey: HBHJVVKZWQEGSY-URAFEBPUSA-N
• XLogP: 4.43
• TPSA: 174.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide?

The IUPAC name of 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide (CID 166461328) is 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide.

What is the SMILES notation for 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide?

The canonical SMILES for 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(C#CCCNC(=O)COCCOCCc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)ccc4c23)C(=O)N1.

What is the InChIKey of 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide?

The InChIKey is HBHJVVKZWQEGSY-URAFEBPUSA-N. The full InChI is InChI=1S/C44H43N7O7S/c1-26-24-46-40-39-30-11-12-31(48-32(30)13-16-36(39)59-41(40)43(55)47-26)29-9-6-27(7-10-29)5-3-4-19-45-38(53)25-58-22-21-57-20-18-28-8-14-33-35(23-28)50(2)44(56)51(33)34-15-17-37(52)49-42(34)54/h6-14,16,23,26,34,46H,4,15,17-22,24-25H2,1-2H3,(H,45,53)(H,47,55)(H,49,52,54)/t26-,34?/m1/s1.

What are the key properties of 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide?

2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide has a molecular weight of 813.94 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]-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]acetamide is sourced from PubChem (CID 166461328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).