5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

C48H77N9O24 — CID 164989041

About 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (PubChem CID 164989041) has the molecular formula C48H77N9O24 and a molecular weight of 1164.18 g/mol. Its IUPAC name is 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
• PubChem CID: 164989041
• Molecular Formula: C48H77N9O24
• Molecular Weight: 1164.18 g/mol
• Exact Mass: 1163.51
• IUPAC Name: 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
• SMILES: C#CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O.[N-]=[N+]=NCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H39N3O12.C23H38N6O12/c1-2-3-8-26-23(32)18-40-15-12-37-10-4-5-19(29)17-39-14-13-38-11-9-27-21(30)7-6-20(25(35)36)28-22(31)16-24(33)34;24-29-27-6-5-25-21(33)16-41-13-10-38-8-1-2-17(30)15-40-12-11-39-9-7-26-19(31)4-3-18(23(36)37)28-20(32)14-22(34)35/h1,20H,3-18H2,(H,26,32)(H,27,30)(H,28,31)(H,33,34)(H,35,36);18H,1-16H2,(H,25,33)(H,26,31)(H,28,32)(H,34,35)(H,36,37)
• InChIKey: GOYSMWKKARGVIR-UHFFFAOYSA-N
• XLogP: -2.75
• TPSA: 480.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 53
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.18
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (CID 164989041) is 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is C#CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O.[N-]=[N+]=NCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(=O)O)C(=O)O.

What is the InChIKey of 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

The InChIKey is GOYSMWKKARGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O12.C23H38N6O12/c1-2-3-8-26-23(32)18-40-15-12-37-10-4-5-19(29)17-39-14-13-38-11-9-27-21(30)7-6-20(25(35)36)28-22(31)16-24(33)34;24-29-27-6-5-25-21(33)16-41-13-10-38-8-1-2-17(30)15-40-12-11-39-9-7-26-19(31)4-3-18(23(36)37)28-20(32)14-22(34)35/h1,20H,3-18H2,(H,26,32)(H,27,30)(H,28,31)(H,33,34)(H,35,36);18H,1-16H2,(H,25,33)(H,26,31)(H,28,32)(H,34,35)(H,36,37).

What are the key properties of 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?

5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid has a molecular weight of 1164.18 g/mol, XLogP of -2.75, 53 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid;5-[2-[2-[5-[2-[2-(but-3-ynylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 164989041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).