3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C51H78N4O13S — CID 129048236

About 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 129048236) has the molecular formula C51H78N4O13S and a molecular weight of 987.27 g/mol. Its IUPAC name is 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 129048236
• Molecular Formula: C51H78N4O13S
• Molecular Weight: 987.27 g/mol
• Exact Mass: 986.53
• IUPAC Name: 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: C#CCCCCOc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(OCCCCC#C)c1OCCCCC#C
• InChI: InChI=1S/C51H78N4O13S/c1-4-7-10-15-22-66-44-39-42(40-45(67-23-16-11-8-5-2)49(44)68-24-17-12-9-6-3)50(57)53-21-26-60-28-30-62-32-34-64-36-38-65-37-35-63-33-31-61-29-27-59-25-20-52-47(56)19-14-13-18-46-48-43(41-69-46)54-51(58)55-48/h1-3,39-40,43,46,48H,7-38,41H2,(H,52,56)(H,53,57)(H2,54,55,58)
• InChIKey: LXRMUXFCEAOQTF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 191.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.27
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 129048236) is 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is C#CCCCCOc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(OCCCCC#C)c1OCCCCC#C.

What is the InChIKey of 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is LXRMUXFCEAOQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N4O13S/c1-4-7-10-15-22-66-44-39-42(40-45(67-23-16-11-8-5-2)49(44)68-24-17-12-9-6-3)50(57)53-21-26-60-28-30-62-32-34-64-36-38-65-37-35-63-33-31-61-29-27-59-25-20-52-47(56)19-14-13-18-46-48-43(41-69-46)54-51(58)55-48/h1-3,39-40,43,46,48H,7-38,41H2,(H,52,56)(H,53,57)(H2,54,55,58).

What are the key properties of 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 987.27 g/mol, XLogP of 4.92, 45 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-tris(hex-5-ynoxy)-N-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 129048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).