4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide

C26H48N4O6S — CID 142452024

About 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide

4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide (PubChem CID 142452024) has the molecular formula C26H48N4O6S and a molecular weight of 544.76 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
• PubChem CID: 142452024
• Molecular Formula: C26H48N4O6S
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.33
• IUPAC Name: 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
• SMILES: CC(C)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C26H48N4O6S/c1-20(2)9-10-24(32)28-12-6-14-35-16-18-36-17-15-34-13-5-11-27-23(31)8-4-3-7-22-25-21(19-37-22)29-26(33)30-25/h20-22,25H,3-19H2,1-2H3,(H,27,31)(H,28,32)(H2,29,30,33)
• InChIKey: AMPGXRCEEYJYHC-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 127.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.76
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide?

The IUPAC name of 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide (CID 142452024) is 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide.

What is the SMILES notation for 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide?

The canonical SMILES for 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide is CC(C)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide?

The InChIKey is AMPGXRCEEYJYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O6S/c1-20(2)9-10-24(32)28-12-6-14-35-16-18-36-17-15-34-13-5-11-27-23(31)8-4-3-7-22-25-21(19-37-22)29-26(33)30-25/h20-22,25H,3-19H2,1-2H3,(H,27,31)(H,28,32)(H2,29,30,33).

What are the key properties of 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide?

4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide has a molecular weight of 544.76 g/mol, XLogP of 2.21, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide is sourced from PubChem (CID 142452024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).