20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid

C47H85N3O13 — CID 165008021

About 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid

20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid (PubChem CID 165008021) has the molecular formula C47H85N3O13 and a molecular weight of 900.20 g/mol. Its IUPAC name is 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
• PubChem CID: 165008021
• Molecular Formula: C47H85N3O13
• Molecular Weight: 900.20 g/mol
• Exact Mass: 899.61
• IUPAC Name: 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
• SMILES: CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O
• InChI: InChI=1S/C47H85N3O13/c1-3-40(39(2)51)23-20-21-29-48-44(54)37-63-36-34-61-32-30-49-45(55)38-62-35-33-60-31-22-24-41(52)27-28-42(47(58)59)50-43(53)25-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-46(56)57/h40,42H,3-38H2,1-2H3,(H,48,54)(H,49,55)(H,50,53)(H,56,57)(H,58,59)
• InChIKey: JGOINCKYQOOKKH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 232.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.20
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid (CID 165008021) is 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid is CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.

What is the InChIKey of 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

The InChIKey is JGOINCKYQOOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N3O13/c1-3-40(39(2)51)23-20-21-29-48-44(54)37-63-36-34-61-32-30-49-45(55)38-62-35-33-60-31-22-24-41(52)27-28-42(47(58)59)50-43(53)25-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-46(56)57/h40,42H,3-38H2,1-2H3,(H,48,54)(H,49,55)(H,50,53)(H,56,57)(H,58,59).

What are the key properties of 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid?

20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid has a molecular weight of 900.20 g/mol, XLogP of 6.88, 48 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 165008021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).