2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide

C50H55N7O9S — CID 166461234

About 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide

2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide (PubChem CID 166461234) has the molecular formula C50H55N7O9S and a molecular weight of 930.10 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide
• PubChem CID: 166461234
• Molecular Formula: C50H55N7O9S
• Molecular Weight: 930.10 g/mol
• Exact Mass: 929.38
• IUPAC Name: 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(C6CCC(NC(=O)COCCOCCOCCOCCc7ccc8c(c7)n(C)c(=O)n8C7=CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C50H55N7O9S/c1-30-28-51-46-45-36-11-12-37(54-38(36)13-16-42(45)67-47(46)49(61)52-30)34-5-3-4-33(27-34)32-7-9-35(10-8-32)53-44(59)29-66-25-24-65-23-22-64-21-20-63-19-18-31-6-14-39-41(26-31)56(2)50(62)57(39)40-15-17-43(58)55-48(40)60/h3-6,11-16,26-27,30,32,35,51H,7-10,17-25,28-29H2,1-2H3,(H,52,61)(H,53,59)(H,55,58,60)/t30-,32?,35?/m1/s1
• InChIKey: BZMWMDMYTOOQGG-MVDSYPEVSA-N
• XLogP: 5.65
• TPSA: 193.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.10
LogP ≤ 5	5.65
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-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide (CID 166461234) is 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide is C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(C6CCC(NC(=O)COCCOCCOCCOCCc7ccc8c(c7)n(C)c(=O)n8C7=CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1.

What is the InChIKey of 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide?

The InChIKey is BZMWMDMYTOOQGG-MVDSYPEVSA-N. The full InChI is InChI=1S/C50H55N7O9S/c1-30-28-51-46-45-36-11-12-37(54-38(36)13-16-42(45)67-47(46)49(61)52-30)34-5-3-4-33(27-34)32-7-9-35(10-8-32)53-44(59)29-66-25-24-65-23-22-64-21-20-63-19-18-31-6-14-39-41(26-31)56(2)50(62)57(39)40-15-17-43(58)55-48(40)60/h3-6,11-16,26-27,30,32,35,51H,7-10,17-25,28-29H2,1-2H3,(H,52,61)(H,53,59)(H,55,58,60)/t30-,32?,35?/m1/s1.

What are the key properties of 2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide?

2-[2-[2-[2-[2-[1-(2,6-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide has a molecular weight of 930.10 g/mol, XLogP of 5.65, 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-dioxo-3H-pyridin-5-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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]phenyl]cyclohexyl]acetamide is sourced from PubChem (CID 166461234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).