20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

C44H81N5O14 — CID 139395344

About 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 139395344) has the molecular formula C44H81N5O14 and a molecular weight of 904.15 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 139395344
• Molecular Formula: C44H81N5O14
• Molecular Weight: 904.15 g/mol
• Exact Mass: 903.58
• IUPAC Name: 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: O=C[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NO
• InChI: InChI=1S/C44H81N5O14/c50-34-37(49-59)20-17-18-25-46-41(53)35-63-33-31-61-29-27-47-42(54)36-62-32-30-60-28-19-26-45-39(51)24-23-38(44(57)58)48-40(52)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-43(55)56/h34,37-38,49,59H,1-33,35-36H2,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,55,56)(H,57,58)/t37-,38-/m0/s1
• InChIKey: IUQQRIIIDHMBQD-UWXQCODUSA-N
• XLogP: 3.96
• TPSA: 277.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.15
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 139395344) is 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is O=C[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NO.

What is the InChIKey of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is IUQQRIIIDHMBQD-UWXQCODUSA-N. The full InChI is InChI=1S/C44H81N5O14/c50-34-37(49-59)20-17-18-25-46-41(53)35-63-33-31-61-29-27-47-42(54)36-62-32-30-60-28-19-26-45-39(51)24-23-38(44(57)58)48-40(52)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-43(55)56/h34,37-38,49,59H,1-33,35-36H2,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,55,56)(H,57,58)/t37-,38-/m0/s1.

What are the key properties of 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 904.15 g/mol, XLogP of 3.96, 48 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-4-[3-[2-[2-[2-[2-[2-[[(5S)-5-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]propylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 139395344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).