N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C29H38N4O7S — CID 164967965

About N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 164967965) has the molecular formula C29H38N4O7S and a molecular weight of 586.71 g/mol. Its IUPAC name is N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 164967965
• Molecular Formula: C29H38N4O7S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.25
• IUPAC Name: N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)Cc1ccc(N2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C29H38N4O7S/c34-22(18-20-7-9-21(10-8-20)33-26(36)11-12-27(33)37)4-3-14-39-16-17-40-15-13-30-25(35)6-2-1-5-24-28-23(19-41-24)31-29(38)32-28/h7-12,23-24,28H,1-6,13-19H2,(H,30,35)(H2,31,32,38)
• InChIKey: KIGPOVGNSXPOCF-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	1.88
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 164967965) is N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)Cc1ccc(N2C(=O)C=CC2=O)cc1.

What is the InChIKey of N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is KIGPOVGNSXPOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7S/c34-22(18-20-7-9-21(10-8-20)33-26(36)11-12-27(33)37)4-3-14-39-16-17-40-15-13-30-25(35)6-2-1-5-24-28-23(19-41-24)31-29(38)32-28/h7-12,23-24,28H,1-6,13-19H2,(H,30,35)(H2,31,32,38).

What are the key properties of N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 586.71 g/mol, XLogP of 1.88, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 164967965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).