[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

C55H103N3O8S4 — CID 176792145

About [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate

[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (PubChem CID 176792145) has the molecular formula C55H103N3O8S4 and a molecular weight of 1062.71 g/mol. Its IUPAC name is [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

• Compound Name: [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
• PubChem CID: 176792145
• Molecular Formula: C55H103N3O8S4
• Molecular Weight: 1062.71 g/mol
• Exact Mass: 1061.66
• IUPAC Name: [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
• SMILES: CC/C=C\CCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCC/C=C\CC)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC
• InChI: InChI=1S/C55H103N3O8S4/c1-6-10-14-18-22-26-44-63-52(59)32-40-57(42-34-54(61)65-46-50-69-67-48-28-24-20-16-12-8-3)38-30-36-56(5)37-31-39-58(41-33-53(60)64-45-27-23-19-15-11-7-2)43-35-55(62)66-47-51-70-68-49-29-25-21-17-13-9-4/h10-11,14-15H,6-9,12-13,16-51H2,1-5H3/b14-10-,15-11-
• InChIKey: OOVNZDMCPLHTNR-HYQBVQLESA-N
• XLogP: 13.79
• TPSA: 114.92 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 54
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.71
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

The IUPAC name of [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate (CID 176792145) is [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate.

What is the SMILES notation for [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

The canonical SMILES for [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is CC/C=C\CCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCC/C=C\CC)CCC(=O)OCCSSCCCCCCCC)CCC(=O)OCCSSCCCCCCCC.

What is the InChIKey of [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

The InChIKey is OOVNZDMCPLHTNR-HYQBVQLESA-N. The full InChI is InChI=1S/C55H103N3O8S4/c1-6-10-14-18-22-26-44-63-52(59)32-40-57(42-34-54(61)65-46-50-69-67-48-28-24-20-16-12-8-3)38-30-36-56(5)37-31-39-58(41-33-53(60)64-45-27-23-19-15-11-7-2)43-35-55(62)66-47-51-70-68-49-29-25-21-17-13-9-4/h10-11,14-15H,6-9,12-13,16-51H2,1-5H3/b14-10-,15-11-.

What are the key properties of [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate?

[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 1062.71 g/mol, XLogP of 13.79, 54 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 176792145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).