N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide

C35H57FN6O9S — CID 89453096

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide (PubChem CID 89453096) has the molecular formula C35H57FN6O9S and a molecular weight of 756.94 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
• PubChem CID: 89453096
• Molecular Formula: C35H57FN6O9S
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.39
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide
• SMILES: Nc1ccc(OCCOCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(F)c1
• InChI: InChI=1S/C35H57FN6O9S/c36-27-24-26(37)10-11-29(27)51-23-22-49-17-14-40-33(45)9-3-8-32(44)39-13-5-16-48-19-21-50-20-18-47-15-4-12-38-31(43)7-2-1-6-30-34-28(25-52-30)41-35(46)42-34/h10-11,24,28,30,34H,1-9,12-23,25,37H2,(H,38,43)(H,39,44)(H,40,45)(H2,41,42,46)/t28-,30-,34-/m0/s1
• InChIKey: ZVGXTUKVOTXVIQ-BVRIVJPRSA-N
• XLogP: 1.88
• TPSA: 200.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	1.88
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-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide (CID 89453096) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]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-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide is Nc1ccc(OCCOCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(F)c1.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide?

The InChIKey is ZVGXTUKVOTXVIQ-BVRIVJPRSA-N. The full InChI is InChI=1S/C35H57FN6O9S/c36-27-24-26(37)10-11-29(27)51-23-22-49-17-14-40-33(45)9-3-8-32(44)39-13-5-16-48-19-21-50-20-18-47-15-4-12-38-31(43)7-2-1-6-30-34-28(25-52-30)41-35(46)42-34/h10-11,24,28,30,34H,1-9,12-23,25,37H2,(H,38,43)(H,39,44)(H,40,45)(H2,41,42,46)/t28-,30-,34-/m0/s1.

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

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide has a molecular weight of 756.94 g/mol, XLogP of 1.88, 30 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-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 89453096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).