[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate

C41H73N3O5S — CID 165381302

About [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate

[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate (PubChem CID 165381302) has the molecular formula C41H73N3O5S and a molecular weight of 720.12 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
• PubChem CID: 165381302
• Molecular Formula: C41H73N3O5S
• Molecular Weight: 720.12 g/mol
• Exact Mass: 719.53
• IUPAC Name: [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCN(CCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1C
• InChI: InChI=1S/C41H73N3O5S/c1-5-8-11-14-15-18-24-35-48-39(45)28-22-19-23-31-44(41(47)50-36-25-32-43-34-30-42-37(43)4)33-29-40(46)49-38(26-20-16-12-9-6-2)27-21-17-13-10-7-3/h18,24,30,34,38H,5-17,19-23,25-29,31-33,35-36H2,1-4H3/b24-18-
• InChIKey: PQHHXFGVVYOBEO-MOHJPFBDSA-N
• XLogP: 11.39
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.12
LogP ≤ 5	11.39
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-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate?

The IUPAC name of [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate (CID 165381302) is [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate.

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

The canonical SMILES for [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate is CCCCCC/C=C\COC(=O)CCCCCN(CCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1C.

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

The InChIKey is PQHHXFGVVYOBEO-MOHJPFBDSA-N. The full InChI is InChI=1S/C41H73N3O5S/c1-5-8-11-14-15-18-24-35-48-39(45)28-22-19-23-31-44(41(47)50-36-25-32-43-34-30-42-37(43)4)33-29-40(46)49-38(26-20-16-12-9-6-2)27-21-17-13-10-7-3/h18,24,30,34,38H,5-17,19-23,25-29,31-33,35-36H2,1-4H3/b24-18-.

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

[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate has a molecular weight of 720.12 g/mol, XLogP of 11.39, 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-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate is sourced from PubChem (CID 165381302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).