[(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate

C₄₀H₇₁N₃O₅S — CID 165381315

About [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate

[(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate (PubChem CID 165381315) has the molecular formula C₄₀H₇₁N₃O₅S and a molecular weight of 706.09 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
• PubChem CID: 165381315
• Molecular Formula: C₄₀H₇₁N₃O₅S
• Molecular Weight: 706.09 g/mol
• Exact Mass: 705.51
• IUPAC Name: [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCN(CCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1
• InChI: InChI=1S/C40H71N3O5S/c1-4-7-10-13-14-17-23-34-47-38(44)27-21-18-22-31-43(40(46)49-35-24-30-42-33-29-41-36-42)32-28-39(45)48-37(25-19-15-11-8-5-2)26-20-16-12-9-6-3/h17,23,29,33,36-37H,4-16,18-22,24-28,30-32,34-35H2,1-3H3/b23-17-
• InChIKey: PJQVBOZELBYYQP-QJOMJCCJSA-N
• XLogP: 11.08
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.09
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate?

The IUPAC name of [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate (CID 165381315) is [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate?

The canonical SMILES for [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate is CCCCCC/C=C\COC(=O)CCCCCN(CCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1.

What is the InChIKey of [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate?

The InChIKey is PJQVBOZELBYYQP-QJOMJCCJSA-N. The full InChI is InChI=1S/C40H71N3O5S/c1-4-7-10-13-14-17-23-34-47-38(44)27-21-18-22-31-43(40(46)49-35-24-30-42-33-29-41-36-42)32-28-39(45)48-37(25-19-15-11-8-5-2)26-20-16-12-9-6-3/h17,23,29,33,36-37H,4-16,18-22,24-28,30-32,34-35H2,1-3H3/b23-17-.

What are the key properties of [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate?

[(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate has a molecular weight of 706.09 g/mol, XLogP of 11.08, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate is sourced from PubChem (CID 165381315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165381315 — identifiers, structure, computed properties (public domain)

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