5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid

C27H48FN5O11 — CID 123435451

About 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid

5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid (PubChem CID 123435451) has the molecular formula C27H48FN5O11 and a molecular weight of 637.70 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid
• PubChem CID: 123435451
• Molecular Formula: C27H48FN5O11
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.33
• IUPAC Name: 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid
• SMILES: CCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(N)C(=O)F)C(=O)O
• InChI: InChI=1S/C27H48FN5O11/c1-2-5-23(35)33-21(27(39)40)7-8-22(34)31-10-12-41-14-17-44-19-25(37)32-11-13-42-15-16-43-18-24(36)30-9-4-3-6-20(29)26(28)38/h20-21H,2-19,29H2,1H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35)(H,39,40)
• InChIKey: HHIVNYZZDSMDLR-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 233.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid (CID 123435451) is 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid is CCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(N)C(=O)F)C(=O)O.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid?

The InChIKey is HHIVNYZZDSMDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48FN5O11/c1-2-5-23(35)33-21(27(39)40)7-8-22(34)31-10-12-41-14-17-44-19-25(37)32-11-13-42-15-16-43-18-24(36)30-9-4-3-6-20(29)26(28)38/h20-21H,2-19,29H2,1H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35)(H,39,40).

What are the key properties of 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid?

5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid has a molecular weight of 637.70 g/mol, XLogP of -1.46, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[2-[(5-amino-6-fluoro-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(butanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 123435451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).