5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid

C35H65N3O8 — CID 164530612

About 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid

5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid (PubChem CID 164530612) has the molecular formula C35H65N3O8 and a molecular weight of 655.92 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid
• PubChem CID: 164530612
• Molecular Formula: C35H65N3O8
• Molecular Weight: 655.92 g/mol
• Exact Mass: 655.48
• IUPAC Name: 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid
• SMILES: C=C(COCCOCCNC(=O)CCC(NC(=C)CCCCCCCCCCCCCCC=O)C(=O)O)NCCOCCOCC
• InChI: InChI=1S/C35H65N3O8/c1-4-43-26-27-44-24-21-36-32(3)30-46-29-28-45-25-22-37-34(40)20-19-33(35(41)42)38-31(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-23-39/h23,33,36,38H,2-22,24-30H2,1H3,(H,37,40)(H,41,42)
• InChIKey: DYMHQVNNSQDQLG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 144.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.92
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid?

The IUPAC name of 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid (CID 164530612) is 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid is C=C(COCCOCCNC(=O)CCC(NC(=C)CCCCCCCCCCCCCCC=O)C(=O)O)NCCOCCOCC.

What is the InChIKey of 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid?

The InChIKey is DYMHQVNNSQDQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N3O8/c1-4-43-26-27-44-24-21-36-32(3)30-46-29-28-45-25-22-37-34(40)20-19-33(35(41)42)38-31(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-23-39/h23,33,36,38H,2-22,24-30H2,1H3,(H,37,40)(H,41,42).

What are the key properties of 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid?

5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid has a molecular weight of 655.92 g/mol, XLogP of 5.29, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid is sourced from PubChem (CID 164530612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).