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

C43H80N4O14 — CID 175629394

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

20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 175629394) has the molecular formula C43H80N4O14 and a molecular weight of 877.13 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 175629394
• Molecular Formula: C43H80N4O14
• Molecular Weight: 877.13 g/mol
• Exact Mass: 876.57
• IUPAC Name: 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: CCOCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C43H80N4O14/c1-2-56-29-30-57-27-24-45-40(50)35-61-34-32-59-28-25-46-41(51)36-60-33-31-58-26-23-44-38(48)22-21-37(43(54)55)47-39(49)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-42(52)53/h37H,2-36H2,1H3,(H,44,48)(H,45,50)(H,46,51)(H,47,49)(H,52,53)(H,54,55)/t37-/m0/s1
• InChIKey: DMZVJANQDWPWMJ-QNGWXLTQSA-N
• XLogP: 3.91
• TPSA: 246.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.13
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 175629394) is 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

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

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

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

The InChIKey is DMZVJANQDWPWMJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H80N4O14/c1-2-56-29-30-57-27-24-45-40(50)35-61-34-32-59-28-25-46-41(51)36-60-33-31-58-26-23-44-38(48)22-21-37(43(54)55)47-39(49)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-42(52)53/h37H,2-36H2,1H3,(H,44,48)(H,45,50)(H,46,51)(H,47,49)(H,52,53)(H,54,55)/t37-/m0/s1.

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

20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 877.13 g/mol, XLogP of 3.91, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 175629394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).