18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid

C34H64N4O10 — CID 123742973

About 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid

18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 123742973) has the molecular formula C34H64N4O10 and a molecular weight of 688.90 g/mol. Its IUPAC name is 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 123742973
• Molecular Formula: C34H64N4O10
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.46
• IUPAC Name: 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)C(CN)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C34H64N4O10/c1-29(39)27-47-24-22-45-20-18-36-32(41)28-48-25-23-46-21-19-37-34(44)30(26-35)38-31(40)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-33(42)43/h30H,2-28,35H2,1H3,(H,36,41)(H,37,44)(H,38,40)(H,42,43)
• InChIKey: NXETUVCKPVRXEU-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 204.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid (CID 123742973) is 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid is CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)C(CN)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is NXETUVCKPVRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N4O10/c1-29(39)27-47-24-22-45-20-18-36-32(41)28-48-25-23-46-21-19-37-34(44)30(26-35)38-31(40)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-33(42)43/h30H,2-28,35H2,1H3,(H,36,41)(H,37,44)(H,38,40)(H,42,43).

What are the key properties of 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 688.90 g/mol, XLogP of 2.64, 36 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[3-amino-1-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123742973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).