N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide

C26H38N4O8S — CID 102410439

About N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide

N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide (PubChem CID 102410439) has the molecular formula C26H38N4O8S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide
• PubChem CID: 102410439
• Molecular Formula: C26H38N4O8S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide
• SMILES: O=Cc1ccc(O)c(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
• InChI: InChI=1S/C26H38N4O8S/c31-16-18-5-6-21(32)19(15-18)25(34)28-8-10-37-12-14-38-13-11-36-9-7-27-23(33)4-2-1-3-22-24-20(17-39-22)29-26(35)30-24/h5-6,15-16,20,22,24,32H,1-4,7-14,17H2,(H,27,33)(H,28,34)(H2,29,30,35)/t20-,22-,24-/m0/s1
• InChIKey: QVZKXTSEUWRWLX-SSPYTLHUSA-N
• XLogP: 0.83
• TPSA: 164.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide?

The IUPAC name of N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide (CID 102410439) is N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide?

The canonical SMILES for N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide is O=Cc1ccc(O)c(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.

What is the InChIKey of N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide?

The InChIKey is QVZKXTSEUWRWLX-SSPYTLHUSA-N. The full InChI is InChI=1S/C26H38N4O8S/c31-16-18-5-6-21(32)19(15-18)25(34)28-8-10-37-12-14-38-13-11-36-9-7-27-23(33)4-2-1-3-22-24-20(17-39-22)29-26(35)30-24/h5-6,15-16,20,22,24,32H,1-4,7-14,17H2,(H,27,33)(H,28,34)(H2,29,30,35)/t20-,22-,24-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide?

N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide has a molecular weight of 566.68 g/mol, XLogP of 0.83, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-5-formyl-2-hydroxybenzamide is sourced from PubChem (CID 102410439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).