3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C41H49N9O4S — CID 167288222

About 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288222) has the molecular formula C41H49N9O4S and a molecular weight of 763.97 g/mol. Its IUPAC name is 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288222
• Molecular Formula: C41H49N9O4S
• Molecular Weight: 763.97 g/mol
• Exact Mass: 763.36
• IUPAC Name: 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(N5C[C@@H](C)N(CCC6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)[C@@H](C)C5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C41H49N9O4S/c1-23-20-42-37-36-28-6-11-34(44-29(28)7-10-33(36)55-38(37)40(53)43-23)48-21-24(2)49(25(3)22-48)18-15-26-13-16-47(17-14-26)27-5-8-30-32(19-27)46(4)41(54)50(30)31-9-12-35(51)45-39(31)52/h5-8,10-11,19,23-26,31,42H,9,12-18,20-22H2,1-4H3,(H,43,53)(H,45,51,52)/t23-,24-,25+,31?/m1/s1
• InChIKey: QJMITAPNHYYGAB-RLWNMZDESA-N
• XLogP: 4.83
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.97
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288222) is 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3ccc4nc(N5C[C@@H](C)N(CCC6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)[C@@H](C)C5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is QJMITAPNHYYGAB-RLWNMZDESA-N. The full InChI is InChI=1S/C41H49N9O4S/c1-23-20-42-37-36-28-6-11-34(44-29(28)7-10-33(36)55-38(37)40(53)43-23)48-21-24(2)49(25(3)22-48)18-15-26-13-16-47(17-14-26)27-5-8-30-32(19-27)46(4)41(54)50(30)31-9-12-35(51)45-39(31)52/h5-8,10-11,19,23-26,31,42H,9,12-18,20-22H2,1-4H3,(H,43,53)(H,45,51,52)/t23-,24-,25+,31?/m1/s1.

What are the key properties of 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 763.97 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[(2S,6R)-2,6-dimethyl-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]piperazin-1-yl]ethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).