20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

C40H74N2O11 — CID 158478148

About 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (PubChem CID 158478148) has the molecular formula C40H74N2O11 and a molecular weight of 759.03 g/mol. Its IUPAC name is 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
• PubChem CID: 158478148
• Molecular Formula: C40H74N2O11
• Molecular Weight: 759.03 g/mol
• Exact Mass: 758.53
• IUPAC Name: 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
• SMILES: C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C40H74N2O11/c1-35(40(48)49)21-18-19-25-41-38(45)34-53-32-29-50-27-20-22-36(43)33-52-31-30-51-28-26-42-37(44)23-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-24-39(46)47/h35H,2-34H2,1H3,(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t35-/m0/s1
• InChIKey: IXQDYBMTVPSQEP-DHUJRADRSA-N
• XLogP: 6.63
• TPSA: 186.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.03
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (CID 158478148) is 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The InChIKey is IXQDYBMTVPSQEP-DHUJRADRSA-N. The full InChI is InChI=1S/C40H74N2O11/c1-35(40(48)49)21-18-19-25-41-38(45)34-53-32-29-50-27-20-22-36(43)33-52-31-30-51-28-26-42-37(44)23-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-24-39(46)47/h35H,2-34H2,1H3,(H,41,45)(H,42,44)(H,46,47)(H,48,49)/t35-/m0/s1.

What are the key properties of 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid has a molecular weight of 759.03 g/mol, XLogP of 6.63, 42 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 158478148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).