3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H50N8O5S — CID 166461388

About 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461388) has the molecular formula C46H50N8O5S and a molecular weight of 827.02 g/mol. Its IUPAC name is 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461388
• Molecular Formula: C46H50N8O5S
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.36
• IUPAC Name: 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCN(C(=O)CCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C46H50N8O5S/c1-28-27-47-41-40-32-17-18-33(49-34(32)19-21-37(40)60-43(41)45(58)48-28)29-13-15-31(16-14-29)52-23-25-53(26-24-52)39(56)12-7-5-3-4-6-9-30-10-8-11-35-42(30)51(2)46(59)54(35)36-20-22-38(55)50-44(36)57/h8,10-11,13-19,21,28,36,47H,3-7,9,12,20,22-27H2,1-2H3,(H,48,58)(H,50,55,57)/t28-,36?/m1/s1
• InChIKey: OZYQYCLLGGPOMY-CVDXLTRCSA-N
• XLogP: 6.52
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461388) is 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCN(C(=O)CCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OZYQYCLLGGPOMY-CVDXLTRCSA-N. The full InChI is InChI=1S/C46H50N8O5S/c1-28-27-47-41-40-32-17-18-33(49-34(32)19-21-37(40)60-43(41)45(58)48-28)29-13-15-31(16-14-29)52-23-25-53(26-24-52)39(56)12-7-5-3-4-6-9-30-10-8-11-35-42(30)51(2)46(59)54(35)36-20-22-38(55)50-44(36)57/h8,10-11,13-19,21,28,36,47H,3-7,9,12,20,22-27H2,1-2H3,(H,48,58)(H,50,55,57)/t28-,36?/m1/s1.

What are the key properties of 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 827.02 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[8-[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]piperazin-1-yl]-8-oxooctyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).