18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C34H61N3O10 — CID 139387522

About 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 139387522) has the molecular formula C34H61N3O10 and a molecular weight of 671.87 g/mol. Its IUPAC name is 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 139387522
• Molecular Formula: C34H61N3O10
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.44
• IUPAC Name: 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)C(CCC(=O)O)NC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C34H61N3O10/c1-28(38)29(20-21-34(44)45)37-32(41)27-47-26-25-46-24-23-36-31(40)18-16-22-35-30(39)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-33(42)43/h29H,2-27H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H,44,45)
• InChIKey: IUCSPILJUNCJAE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 197.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 139387522) is 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC(=O)C(CCC(=O)O)NC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is IUCSPILJUNCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O10/c1-28(38)29(20-21-34(44)45)37-32(41)27-47-26-25-46-24-23-36-31(40)18-16-22-35-30(39)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-33(42)43/h29H,2-27H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H,44,45).

What are the key properties of 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 671.87 g/mol, XLogP of 4.30, 34 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 139387522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).