20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

C38H70N2O10 — CID 118267209

About 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (PubChem CID 118267209) has the molecular formula C38H70N2O10 and a molecular weight of 714.98 g/mol. Its IUPAC name is 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
• PubChem CID: 118267209
• Molecular Formula: C38H70N2O10
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.50
• IUPAC Name: 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
• SMILES: C=C(C)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C38H70N2O10/c1-33(2)21-22-34(38(45)46)40-36(42)23-25-47-27-29-49-31-32-50-30-28-48-26-24-39-35(41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-37(43)44/h34H,1,3-32H2,2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)/t34-/m0/s1
• InChIKey: SQTSOWSFPPKGMB-UMSFTDKQSA-N
• XLogP: 6.59
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (CID 118267209) is 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is C=C(C)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The InChIKey is SQTSOWSFPPKGMB-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H70N2O10/c1-33(2)21-22-34(38(45)46)40-36(42)23-25-47-27-29-49-31-32-50-30-28-48-26-24-39-35(41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-37(43)44/h34H,1,3-32H2,2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)/t34-/m0/s1.

What are the key properties of 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid has a molecular weight of 714.98 g/mol, XLogP of 6.59, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 118267209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).