27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide

C43H77N3O8S — CID 54542564

About 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide

27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide (PubChem CID 54542564) has the molecular formula C43H77N3O8S and a molecular weight of 796.17 g/mol. Its IUPAC name is 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide.

Molecular Properties

• Compound Name: 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide
• PubChem CID: 54542564
• Molecular Formula: C43H77N3O8S
• Molecular Weight: 796.17 g/mol
• Exact Mass: 795.54
• IUPAC Name: 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide
• SMILES: CCC(=O)CCCCCC(=O)CCCCCC(=O)CCCCCC(=O)CCCCCCOOC.CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C28H50O6.C15H27N3O2S/c1-3-25(29)17-10-6-11-19-27(31)21-14-8-15-23-28(32)22-13-7-12-20-26(30)18-9-4-5-16-24-34-33-2;1-2-3-6-9-16-13(19)8-5-4-7-12-14-11(10-21-12)17-15(20)18-14/h3-24H2,1-2H3;11-12,14H,2-10H2,1H3,(H,16,19)(H2,17,18,20)
• InChIKey: ZEGMBRNVMMLTSO-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 156.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.17
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide?

The IUPAC name of 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide (CID 54542564) is 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide.

What is the SMILES notation for 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide?

The canonical SMILES for 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide is CCC(=O)CCCCCC(=O)CCCCCC(=O)CCCCCC(=O)CCCCCCOOC.CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide?

The InChIKey is ZEGMBRNVMMLTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O6.C15H27N3O2S/c1-3-25(29)17-10-6-11-19-27(31)21-14-8-15-23-28(32)22-13-7-12-20-26(30)18-9-4-5-16-24-34-33-2;1-2-3-6-9-16-13(19)8-5-4-7-12-14-11(10-21-12)17-15(20)18-14/h3-24H2,1-2H3;11-12,14H,2-10H2,1H3,(H,16,19)(H2,17,18,20).

What are the key properties of 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide?

27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide has a molecular weight of 796.17 g/mol, XLogP of 9.07, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide is sourced from PubChem (CID 54542564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).