16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid

C36H65N3O10 — CID 123888203

About 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid

16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid (PubChem CID 123888203) has the molecular formula C36H65N3O10 and a molecular weight of 699.93 g/mol. Its IUPAC name is 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
• PubChem CID: 123888203
• Molecular Formula: C36H65N3O10
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.47
• IUPAC Name: 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
• SMILES: CC(=O)CCC(NC(=O)CCC(=O)NCCCOCCCCOCCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C36H65N3O10/c1-30(40)20-21-31(36(46)47)39-34(43)23-22-33(42)38-25-17-29-49-27-15-14-26-48-28-16-24-37-32(41)18-12-10-8-6-4-2-3-5-7-9-11-13-19-35(44)45/h31H,2-29H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)
• InChIKey: PWBJHKOOFXLNJW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 197.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	5.08
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 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid (CID 123888203) is 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid is CC(=O)CCC(NC(=O)CCC(=O)NCCCOCCCCOCCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid?

The InChIKey is PWBJHKOOFXLNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N3O10/c1-30(40)20-21-31(36(46)47)39-34(43)23-22-33(42)38-25-17-29-49-27-15-14-26-48-28-16-24-37-32(41)18-12-10-8-6-4-2-3-5-7-9-11-13-19-35(44)45/h31H,2-29H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47).

What are the key properties of 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid?

16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid has a molecular weight of 699.93 g/mol, XLogP of 5.08, 36 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 123888203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).