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

C43H79N5O13 — CID 155232244

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

20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 155232244) has the molecular formula C43H79N5O13 and a molecular weight of 874.13 g/mol. Its IUPAC name is 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 155232244
• Molecular Formula: C43H79N5O13
• Molecular Weight: 874.13 g/mol
• Exact Mass: 873.57
• IUPAC Name: 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: N[C@H](C=O)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C43H79N5O13/c44-36(33-49)19-17-18-24-45-40(52)34-60-31-30-59-28-26-47-41(53)35-61-32-29-58-27-25-46-38(50)23-22-37(43(56)57)48-39(51)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-42(54)55/h33,36-37H,1-32,34-35,44H2,(H,45,52)(H,46,50)(H,47,53)(H,48,51)(H,54,55)(H,56,57)/t36-,37-/m0/s1
• InChIKey: PBQZJELWEBJPTQ-BCRBLDSWSA-N
• XLogP: 3.55
• TPSA: 271.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 155232244) is 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

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

The canonical SMILES for 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is N[C@H](C=O)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

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

The InChIKey is PBQZJELWEBJPTQ-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H79N5O13/c44-36(33-49)19-17-18-24-45-40(52)34-60-31-30-59-28-26-47-41(53)35-61-32-29-58-27-25-46-38(50)23-22-37(43(56)57)48-39(51)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-42(54)55/h33,36-37H,1-32,34-35,44H2,(H,45,52)(H,46,50)(H,47,53)(H,48,51)(H,54,55)(H,56,57)/t36-,37-/m0/s1.

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

20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 874.13 g/mol, XLogP of 3.55, 46 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 155232244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).