3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H56N8O4S — CID 166461345

About 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461345) has the molecular formula C48H56N8O4S and a molecular weight of 841.10 g/mol. Its IUPAC name is 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461345
• Molecular Formula: C48H56N8O4S
• Molecular Weight: 841.10 g/mol
• Exact Mass: 840.41
• IUPAC Name: 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(N6CCN(CCCCCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C48H56N8O4S/c1-31-30-49-43-42-35-18-19-36(51-37(35)20-22-40(42)61-45(43)47(59)50-31)33-15-11-16-34(29-33)55-27-25-54(26-28-55)24-10-8-6-4-3-5-7-9-13-32-14-12-17-38-44(32)53(2)48(60)56(38)39-21-23-41(57)52-46(39)58/h11-12,14-20,22,29,31,39,49H,3-10,13,21,23-28,30H2,1-2H3,(H,50,59)(H,52,57,58)/t31-,39?/m1/s1
• InChIKey: OMAWIGJEGPAILD-DDAOKAKDSA-N
• XLogP: 7.78
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.10
LogP ≤ 5	7.78
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-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461345) is 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5cccc(N6CCN(CCCCCCCCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)c5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OMAWIGJEGPAILD-DDAOKAKDSA-N. The full InChI is InChI=1S/C48H56N8O4S/c1-31-30-49-43-42-35-18-19-36(51-37(35)20-22-40(42)61-45(43)47(59)50-31)33-15-11-16-34(29-33)55-27-25-54(26-28-55)24-10-8-6-4-3-5-7-9-13-32-14-12-17-38-44(32)53(2)48(60)56(38)39-21-23-41(57)52-46(39)58/h11-12,14-20,22,29,31,39,49H,3-10,13,21,23-28,30H2,1-2H3,(H,50,59)(H,52,57,58)/t31-,39?/m1/s1.

What are the key properties of 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 841.10 g/mol, XLogP of 7.78, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[10-[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]piperazin-1-yl]decyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).