3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C22H39N3O8S — CID 123171464

About 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 123171464) has the molecular formula C22H39N3O8S and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 123171464
• Molecular Formula: C22H39N3O8S
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.25
• IUPAC Name: 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CN1C(=O)NC2CSC(CCCCC(=O)NCCOCCOCCOCCOCCC(=O)O)C21
• InChI: InChI=1S/C22H39N3O8S/c1-25-21-17(24-22(25)29)16-34-18(21)4-2-3-5-19(26)23-7-9-31-11-13-33-15-14-32-12-10-30-8-6-20(27)28/h17-18,21H,2-16H2,1H3,(H,23,26)(H,24,29)(H,27,28)
• InChIKey: QVFAQAFNYNYWOV-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 123171464) is 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CN1C(=O)NC2CSC(CCCCC(=O)NCCOCCOCCOCCOCCC(=O)O)C21.

What is the InChIKey of 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is QVFAQAFNYNYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O8S/c1-25-21-17(24-22(25)29)16-34-18(21)4-2-3-5-19(26)23-7-9-31-11-13-33-15-14-32-12-10-30-8-6-20(27)28/h17-18,21H,2-16H2,1H3,(H,23,26)(H,24,29)(H,27,28).

What are the key properties of 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 505.63 g/mol, XLogP of 0.71, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[5-(3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123171464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).