20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid

C41H77N3O11 — CID 90048145

About 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid (PubChem CID 90048145) has the molecular formula C41H77N3O11 and a molecular weight of 788.08 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid
• PubChem CID: 90048145
• Molecular Formula: C41H77N3O11
• Molecular Weight: 788.08 g/mol
• Exact Mass: 787.56
• IUPAC Name: 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCNC(C)CCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C41H77N3O11/c1-35(42-25-27-52-30-32-55-34-39(47)43-26-28-53-29-31-54-33-36(2)45)21-19-20-22-37(41(50)51)44-38(46)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24-40(48)49/h35,37,42H,3-34H2,1-2H3,(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t35?,37-/m0/s1
• InChIKey: OYRHKVGZJIQEDR-CUZORIIUSA-N
• XLogP: 5.97
• TPSA: 198.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.08
LogP ≤ 5	5.97
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-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid (CID 90048145) is 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid is CC(=O)COCCOCCNC(=O)COCCOCCNC(C)CCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid?

The InChIKey is OYRHKVGZJIQEDR-CUZORIIUSA-N. The full InChI is InChI=1S/C41H77N3O11/c1-35(42-25-27-52-30-32-55-34-39(47)43-26-28-53-29-31-54-33-36(2)45)21-19-20-22-37(41(50)51)44-38(46)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24-40(48)49/h35,37,42H,3-34H2,1-2H3,(H,43,47)(H,44,46)(H,48,49)(H,50,51)/t35?,37-/m0/s1.

What are the key properties of 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid has a molecular weight of 788.08 g/mol, XLogP of 5.97, 43 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-6-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]heptyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 90048145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).