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

C41H41N7O7S — CID 166461347

About 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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 166461347) has the molecular formula C41H41N7O7S and a molecular weight of 775.89 g/mol. Its IUPAC name is 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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: 166461347
• Molecular Formula: C41H41N7O7S
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.28
• IUPAC Name: 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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)COCCOCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C41H41N7O7S/c1-23-20-43-36-35-27-9-10-28(45-29(27)11-13-32(35)56-38(36)40(52)44-23)26-7-3-5-24(19-26)21-42-34(50)22-55-18-17-54-16-15-25-6-4-8-30-37(25)47(2)41(53)48(30)31-12-14-33(49)46-39(31)51/h3-11,13,19,23,31,43H,12,14-18,20-22H2,1-2H3,(H,42,50)(H,44,52)(H,46,49,51)/t23-,31?/m1/s1
• InChIKey: MCPCZMYXATWVAE-WNEYBHKTSA-N
• XLogP: 4.18
• TPSA: 174.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.89
LogP ≤ 5	4.18
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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 166461347) is 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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)COCCOCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)ccc4c23)C(=O)N1.

What is the InChIKey of 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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 MCPCZMYXATWVAE-WNEYBHKTSA-N. The full InChI is InChI=1S/C41H41N7O7S/c1-23-20-43-36-35-27-9-10-28(45-29(27)11-13-32(35)56-38(36)40(52)44-23)26-7-3-5-24(19-26)21-42-34(50)22-55-18-17-54-16-15-25-6-4-8-30-37(25)47(2)41(53)48(30)31-12-14-33(49)46-39(31)51/h3-11,13,19,23,31,43H,12,14-18,20-22H2,1-2H3,(H,42,50)(H,44,52)(H,46,49,51)/t23-,31?/m1/s1.

What are the key properties of 2-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]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 775.89 g/mol, XLogP of 4.18, 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-4-yl]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 166461347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).