16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C27H49N5O8 — CID 164811259

About 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 164811259) has the molecular formula C27H49N5O8 and a molecular weight of 571.72 g/mol. Its IUPAC name is 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 164811259
• Molecular Formula: C27H49N5O8
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.36
• IUPAC Name: 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: [N-]=[N+]=NCCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H49N5O8/c28-32-30-18-20-40-22-21-39-19-17-29-24(33)16-15-23(27(37)38)31-25(34)13-11-9-7-5-3-1-2-4-6-8-10-12-14-26(35)36/h23H,1-22H2,(H,29,33)(H,31,34)(H,35,36)(H,37,38)
• InChIKey: FTKMIOSZGQKQFD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 200.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 164811259) is 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is [N-]=[N+]=NCCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is FTKMIOSZGQKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N5O8/c28-32-30-18-20-40-22-21-39-19-17-29-24(33)16-15-23(27(37)38)31-25(34)13-11-9-7-5-3-1-2-4-6-8-10-12-14-26(35)36/h23H,1-22H2,(H,29,33)(H,31,34)(H,35,36)(H,37,38).

What are the key properties of 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 571.72 g/mol, XLogP of 4.34, 29 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 164811259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).