N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide

C28H42N4O5S — CID 91128561

About N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide

N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide (PubChem CID 91128561) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide
• PubChem CID: 91128561
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide
• SMILES: CC(C)(CNC(=O)CCCCC1SCC2NC(=O)NC21)COCC(C)(C)CNC(=O)c1ccc(C=O)cc1
• InChI: InChI=1S/C28H42N4O5S/c1-27(2,15-29-23(34)8-6-5-7-22-24-21(14-38-22)31-26(36)32-24)17-37-18-28(3,4)16-30-25(35)20-11-9-19(13-33)10-12-20/h9-13,21-22,24H,5-8,14-18H2,1-4H3,(H,29,34)(H,30,35)(H2,31,32,36)
• InChIKey: HRXPAYGKSYHCAP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide (CID 91128561) is N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide.

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

The canonical SMILES for N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide is CC(C)(CNC(=O)CCCCC1SCC2NC(=O)NC21)COCC(C)(C)CNC(=O)c1ccc(C=O)cc1.

What is the InChIKey of N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide?

The InChIKey is HRXPAYGKSYHCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-27(2,15-29-23(34)8-6-5-7-22-24-21(14-38-22)31-26(36)32-24)17-37-18-28(3,4)16-30-25(35)20-11-9-19(13-33)10-12-20/h9-13,21-22,24H,5-8,14-18H2,1-4H3,(H,29,34)(H,30,35)(H2,31,32,36).

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

N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide has a molecular weight of 546.73 g/mol, XLogP of 3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,2-dimethyl-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]-2,2-dimethylpropyl]-4-formylbenzamide is sourced from PubChem (CID 91128561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).