3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H52N8O4S — CID 167288760

About 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288760) has the molecular formula C47H52N8O4S and a molecular weight of 825.05 g/mol. Its IUPAC name is 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288760
• Molecular Formula: C47H52N8O4S
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.38
• IUPAC Name: 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC7(CC6)CN(CCCCCCc6cccc8c6n(C)c(=O)n8C6CCC(=O)NC6=O)C7)cc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C47H52N8O4S/c1-29-26-48-41-40-33-15-16-34(50-35(33)17-19-38(40)60-43(41)45(58)49-29)30-11-13-32(14-12-30)54-24-21-47(22-25-54)27-53(28-47)23-6-4-3-5-8-31-9-7-10-36-42(31)52(2)46(59)55(36)37-18-20-39(56)51-44(37)57/h7,9-17,19,29,37,48H,3-6,8,18,20-28H2,1-2H3,(H,49,58)(H,51,56,57)/t29-,37?/m1/s1
• InChIKey: ASUYIHVHOHFWAF-ZBJGQNTJSA-N
• XLogP: 7.00
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	7.00
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-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288760) is 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCC7(CC6)CN(CCCCCCc6cccc8c6n(C)c(=O)n8C6CCC(=O)NC6=O)C7)cc5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ASUYIHVHOHFWAF-ZBJGQNTJSA-N. The full InChI is InChI=1S/C47H52N8O4S/c1-29-26-48-41-40-33-15-16-34(50-35(33)17-19-38(40)60-43(41)45(58)49-29)30-11-13-32(14-12-30)54-24-21-47(22-25-54)27-53(28-47)23-6-4-3-5-8-31-9-7-10-36-42(31)52(2)46(59)55(36)37-18-20-39(56)51-44(37)57/h7,9-17,19,29,37,48H,3-6,8,18,20-28H2,1-2H3,(H,49,58)(H,51,56,57)/t29-,37?/m1/s1.

What are the key properties of 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 825.05 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[6-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]hexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).