[(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate

C39H71N3O5S — CID 170077045

About [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate

[(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate (PubChem CID 170077045) has the molecular formula C39H71N3O5S and a molecular weight of 694.08 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate
• PubChem CID: 170077045
• Molecular Formula: C39H71N3O5S
• Molecular Weight: 694.08 g/mol
• Exact Mass: 693.51
• IUPAC Name: [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCC)CCCCCCC)C(=O)SCCCN1C=CNC1C
• InChI: InChI=1S/C39H71N3O5S/c1-5-8-11-14-15-17-20-33-46-37(43)26-21-29-42(39(45)48-34-23-31-41-32-28-40-35(41)4)30-22-27-38(44)47-36(24-18-13-10-7-3)25-19-16-12-9-6-2/h17,20,28,32,35-36,40H,5-16,18-19,21-27,29-31,33-34H2,1-4H3/b20-17-
• InChIKey: OANKAFDXAQHYFS-JZJYNLBNSA-N
• XLogP: 10.13
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.08
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
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] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate?

The IUPAC name of [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate (CID 170077045) is [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate?

The canonical SMILES for [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate is CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCC)CCCCCCC)C(=O)SCCCN1C=CNC1C.

What is the InChIKey of [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate?

The InChIKey is OANKAFDXAQHYFS-JZJYNLBNSA-N. The full InChI is InChI=1S/C39H71N3O5S/c1-5-8-11-14-15-17-20-33-46-37(43)26-21-29-42(39(45)48-34-23-31-41-32-28-40-35(41)4)30-22-27-38(44)47-36(24-18-13-10-7-3)25-19-16-12-9-6-2/h17,20,28,32,35-36,40H,5-16,18-19,21-27,29-31,33-34H2,1-4H3/b20-17-.

What are the key properties of [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate?

[(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate has a molecular weight of 694.08 g/mol, XLogP of 10.13, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate is sourced from PubChem (CID 170077045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).