20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid

C40H74N4O13S — CID 145026899

About 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid

20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid (PubChem CID 145026899) has the molecular formula C40H74N4O13S and a molecular weight of 851.11 g/mol. Its IUPAC name is 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid
• PubChem CID: 145026899
• Molecular Formula: C40H74N4O13S
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.50
• IUPAC Name: 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid
• SMILES: C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(O)O)C(=O)S
• InChI: InChI=1S/C40H74N4O13S/c1-32(40(53)58)43-37(48)31-57-29-27-55-25-23-42-36(47)30-56-28-26-54-24-22-41-34(45)21-20-33(39(51)52)44-35(46)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-38(49)50/h32-33,39,51-52H,2-31H2,1H3,(H,41,45)(H,42,47)(H,43,48)(H,44,46)(H,49,50)(H,53,58)/t32-,33-/m0/s1
• InChIKey: JXBLITMBGILQGW-LQJZCPKCSA-N
• XLogP: 2.93
• TPSA: 248.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid (CID 145026899) is 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid is C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(O)O)C(=O)S.

What is the InChIKey of 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid?

The InChIKey is JXBLITMBGILQGW-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H74N4O13S/c1-32(40(53)58)43-37(48)31-57-29-27-55-25-23-42-36(47)30-56-28-26-54-24-22-41-34(45)21-20-33(39(51)52)44-35(46)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-38(49)50/h32-33,39,51-52H,2-31H2,1H3,(H,41,45)(H,42,47)(H,43,48)(H,44,46)(H,49,50)(H,53,58)/t32-,33-/m0/s1.

What are the key properties of 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid?

20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid has a molecular weight of 851.11 g/mol, XLogP of 2.93, 42 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(2S)-1,1-dihydroxy-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(2S)-1-oxo-1-sulfanylpropan-2-yl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 145026899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).