4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C29H48N4O6S — CID 161154326

About 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 161154326) has the molecular formula C29H48N4O6S and a molecular weight of 580.79 g/mol. Its IUPAC name is 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 161154326
• Molecular Formula: C29H48N4O6S
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.33
• IUPAC Name: 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• SMILES: NC(Cn1cccc1)C(=O)CCCCOCCOCCOCCCCC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C29H48N4O6S/c30-24(21-33-13-5-6-14-33)26(35)11-4-8-16-38-18-20-39-19-17-37-15-7-3-10-23(34)9-1-2-12-27-28-25(22-40-27)31-29(36)32-28/h5-6,13-14,24-25,27-28H,1-4,7-12,15-22,30H2,(H2,31,32,36)
• InChIKey: IJLLLJTWCMHXGU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	3.07
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 161154326) is 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is NC(Cn1cccc1)C(=O)CCCCOCCOCCOCCCCC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is IJLLLJTWCMHXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O6S/c30-24(21-33-13-5-6-14-33)26(35)11-4-8-16-38-18-20-39-19-17-37-15-7-3-10-23(34)9-1-2-12-27-28-25(22-40-27)31-29(36)32-28/h5-6,13-14,24-25,27-28H,1-4,7-12,15-22,30H2,(H2,31,32,36).

What are the key properties of 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 580.79 g/mol, XLogP of 3.07, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-(6-amino-5-oxo-7-pyrrol-1-ylheptoxy)ethoxy]ethoxy]-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 161154326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).