2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide

C45H49N7O9S — CID 166461308

About 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide

2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide (PubChem CID 166461308) has the molecular formula C45H49N7O9S and a molecular weight of 863.99 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide
• PubChem CID: 166461308
• Molecular Formula: C45H49N7O9S
• Molecular Weight: 863.99 g/mol
• Exact Mass: 863.33
• IUPAC Name: 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(CNC(=O)COCCOCCOCCOCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C45H49N7O9S/c1-27-24-47-40-39-31-9-10-32(49-33(31)11-13-36(39)62-42(40)44(56)48-27)30-7-3-5-28(23-30)25-46-38(54)26-61-22-21-60-20-19-59-18-17-58-16-15-29-6-4-8-34-41(29)51(2)45(57)52(34)35-12-14-37(53)50-43(35)55/h3-11,13,23,27,35,47H,12,14-22,24-26H2,1-2H3,(H,46,54)(H,48,56)(H,50,53,55)/t27-,35?/m1/s1
• InChIKey: LXNVQHOLFXMTEB-SDTLAYBJSA-N
• XLogP: 4.22
• TPSA: 193.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide (CID 166461308) is 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(CNC(=O)COCCOCCOCCOCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1.

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

The InChIKey is LXNVQHOLFXMTEB-SDTLAYBJSA-N. The full InChI is InChI=1S/C45H49N7O9S/c1-27-24-47-40-39-31-9-10-32(49-33(31)11-13-36(39)62-42(40)44(56)48-27)30-7-3-5-28(23-30)25-46-38(54)26-61-22-21-60-20-19-59-18-17-58-16-15-29-6-4-8-34-41(29)51(2)45(57)52(34)35-12-14-37(53)50-43(35)55/h3-11,13,23,27,35,47H,12,14-22,24-26H2,1-2H3,(H,46,54)(H,48,56)(H,50,53,55)/t27-,35?/m1/s1.

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

2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide has a molecular weight of 863.99 g/mol, XLogP of 4.22, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[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]phenyl]methyl]acetamide is sourced from PubChem (CID 166461308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).