11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine

C27H51N3O8 — CID 170598132

About 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine

11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine (PubChem CID 170598132) has the molecular formula C27H51N3O8 and a molecular weight of 545.72 g/mol. Its IUPAC name is 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine.

Molecular Properties

• Compound Name: 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine
• PubChem CID: 170598132
• Molecular Formula: C27H51N3O8
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.37
• IUPAC Name: 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine
• SMILES: C/C=C\N.O=C(O)CCCCCCCCCCNC(=O)COCCOCCNC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C24H44N2O8.C3H7N/c27-21(12-8-7-10-14-24(31)32)26-16-17-33-18-19-34-20-22(28)25-15-11-6-4-2-1-3-5-9-13-23(29)30;1-2-3-4/h1-20H2,(H,25,28)(H,26,27)(H,29,30)(H,31,32);2-3H,4H2,1H3/b;3-2-
• InChIKey: APYWTPYCDNQAJG-AHNKWOMYSA-N
• XLogP: 3.36
• TPSA: 177.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine?

The IUPAC name of 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine (CID 170598132) is 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine.

What is the SMILES notation for 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine?

The canonical SMILES for 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine is C/C=C\N.O=C(O)CCCCCCCCCCNC(=O)COCCOCCNC(=O)CCCCCC(=O)O.

What is the InChIKey of 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine?

The InChIKey is APYWTPYCDNQAJG-AHNKWOMYSA-N. The full InChI is InChI=1S/C24H44N2O8.C3H7N/c27-21(12-8-7-10-14-24(31)32)26-16-17-33-18-19-34-20-22(28)25-15-11-6-4-2-1-3-5-9-13-23(29)30;1-2-3-4/h1-20H2,(H,25,28)(H,26,27)(H,29,30)(H,31,32);2-3H,4H2,1H3/b;3-2-.

What are the key properties of 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine?

11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine has a molecular weight of 545.72 g/mol, XLogP of 3.36, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine is sourced from PubChem (CID 170598132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).