N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide

C34H55FN6O9S — CID 88929827

About N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide

N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide (PubChem CID 88929827) has the molecular formula C34H55FN6O9S and a molecular weight of 742.91 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
• PubChem CID: 88929827
• Molecular Formula: C34H55FN6O9S
• Molecular Weight: 742.91 g/mol
• Exact Mass: 742.37
• IUPAC Name: N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
• SMILES: Nc1ccc(OCCOCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c(F)c1
• InChI: InChI=1S/C34H55FN6O9S/c35-26-23-25(36)9-10-28(26)50-22-21-48-16-13-39-32(44)8-2-7-31(43)38-12-4-15-47-18-20-49-19-17-46-14-3-11-37-30(42)6-1-5-29-33-27(24-51-29)40-34(45)41-33/h9-10,23,27,29,33H,1-8,11-22,24,36H2,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,45)/t27-,29-,33-/m1/s1
• InChIKey: IHEPOUCULIHMKJ-FTYVOZKESA-N
• XLogP: 1.49
• TPSA: 200.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.91
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide (CID 88929827) is N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide.

What is the SMILES notation for N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

The canonical SMILES for N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide is Nc1ccc(OCCOCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c(F)c1.

What is the InChIKey of N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

The InChIKey is IHEPOUCULIHMKJ-FTYVOZKESA-N. The full InChI is InChI=1S/C34H55FN6O9S/c35-26-23-25(36)9-10-28(26)50-22-21-48-16-13-39-32(44)8-2-7-31(43)38-12-4-15-47-18-20-49-19-17-46-14-3-11-37-30(42)6-1-5-29-33-27(24-51-29)40-34(45)41-33/h9-10,23,27,29,33H,1-8,11-22,24,36H2,(H,37,42)(H,38,43)(H,39,44)(H2,40,41,45)/t27-,29-,33-/m1/s1.

What are the key properties of N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide has a molecular weight of 742.91 g/mol, XLogP of 1.49, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 88929827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).