5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

C21H35N5O11 — CID 165031768

About 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (PubChem CID 165031768) has the molecular formula C21H35N5O11 and a molecular weight of 533.54 g/mol. Its IUPAC name is 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
• PubChem CID: 165031768
• Molecular Formula: C21H35N5O11
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.23
• IUPAC Name: 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
• SMILES: [N-]=[N+]=NCCOCCOCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H35N5O11/c22-26-24-6-9-36-11-10-34-7-1-2-16(27)15-37-13-12-35-8-5-23-18(28)4-3-17(21(32)33)25-19(29)14-20(30)31/h17H,1-15H2,(H,23,28)(H,25,29)(H,30,31)(H,32,33)
• InChIKey: HVXNUUCKIGQLSJ-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 235.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (CID 165031768) is 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is [N-]=[N+]=NCCOCCOCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O.

What is the InChIKey of 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

The InChIKey is HVXNUUCKIGQLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O11/c22-26-24-6-9-36-11-10-34-7-1-2-16(27)15-37-13-12-35-8-5-23-18(28)4-3-17(21(32)33)25-19(29)14-20(30)31/h17H,1-15H2,(H,23,28)(H,25,29)(H,30,31)(H,32,33).

What are the key properties of 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid has a molecular weight of 533.54 g/mol, XLogP of -0.35, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 165031768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).