20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane

C40H75N3O12 — CID 144841873

About 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane

20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane (PubChem CID 144841873) has the molecular formula C40H75N3O12 and a molecular weight of 790.05 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane.

Molecular Properties

• Compound Name: 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
• PubChem CID: 144841873
• Molecular Formula: C40H75N3O12
• Molecular Weight: 790.05 g/mol
• Exact Mass: 789.54
• IUPAC Name: 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
• SMILES: CC.CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C38H69N3O12.C2H6/c1-32(42)30-52-28-26-51-25-23-40-36(45)31-53-29-27-50-24-22-39-34(43)21-20-33(38(48)49)41-35(44)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-37(46)47;1-2/h33H,2-31H2,1H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H,48,49);1-2H3/t33-;/m0./s1
• InChIKey: CFFSLDDPRDKXSV-WAQYZQTGSA-N
• XLogP: 5.36
• TPSA: 215.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane?

The IUPAC name of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane (CID 144841873) is 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane.

What is the SMILES notation for 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane?

The canonical SMILES for 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane is CC.CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane?

The InChIKey is CFFSLDDPRDKXSV-WAQYZQTGSA-N. The full InChI is InChI=1S/C38H69N3O12.C2H6/c1-32(42)30-52-28-26-51-25-23-40-36(45)31-53-29-27-50-24-22-39-34(43)21-20-33(38(48)49)41-35(44)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-37(46)47;1-2/h33H,2-31H2,1H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H,48,49);1-2H3/t33-;/m0./s1.

What are the key properties of 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane?

20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane has a molecular weight of 790.05 g/mol, XLogP of 5.36, 40 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane is sourced from PubChem (CID 144841873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).