16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid

C40H73N3O12 — CID 91466292

About 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid

16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid (PubChem CID 91466292) has the molecular formula C40H73N3O12 and a molecular weight of 788.03 g/mol. Its IUPAC name is 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 91466292
• Molecular Formula: C40H73N3O12
• Molecular Weight: 788.03 g/mol
• Exact Mass: 787.52
• IUPAC Name: 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid
• SMILES: CC(=O)COCCOCCNC(C)(C)C(=O)COCCOCCNC(C)(C)C(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C40H73N3O12/c1-32(44)30-54-28-26-52-25-23-42-40(4,5)35(46)31-55-29-27-53-24-22-41-39(2,3)34(45)21-20-33(38(50)51)43-36(47)18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(48)49/h33,41-42H,6-31H2,1-5H3,(H,43,47)(H,48,49)(H,50,51)
• InChIKey: DVTWMQBNZXNQEC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 215.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid (CID 91466292) is 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid is CC(=O)COCCOCCNC(C)(C)C(=O)COCCOCCNC(C)(C)C(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid?

The InChIKey is DVTWMQBNZXNQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N3O12/c1-32(44)30-54-28-26-52-25-23-42-40(4,5)35(46)31-55-29-27-53-24-22-41-39(2,3)34(45)21-20-33(38(50)51)43-36(47)18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(48)49/h33,41-42H,6-31H2,1-5H3,(H,43,47)(H,48,49)(H,50,51).

What are the key properties of 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid?

16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid has a molecular weight of 788.03 g/mol, XLogP of 4.41, 40 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[1-carboxy-5-methyl-5-[2-[2-[3-methyl-2-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butoxy]ethoxy]ethylamino]-4-oxohexyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 91466292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).