20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

C46H78N6O15 — CID 87535640

About 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 87535640) has the molecular formula C46H78N6O15 and a molecular weight of 955.16 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 87535640
• Molecular Formula: C46H78N6O15
• Molecular Weight: 955.16 g/mol
• Exact Mass: 954.55
• IUPAC Name: 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C46H78N6O15/c53-38(20-19-37(46(62)63)51-40(55)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-45(60)61)49-26-29-64-31-34-67-36-42(57)50-27-30-65-32-33-66-35-41(56)48-25-24-47-39(54)23-28-52-43(58)21-22-44(52)59/h21-22,37H,1-20,23-36H2,(H,47,54)(H,48,56)(H,49,53)(H,50,57)(H,51,55)(H,60,61)(H,62,63)/t37-/m0/s1
• InChIKey: VROHVFMTNDCEFK-QNGWXLTQSA-N
• XLogP: 2.29
• TPSA: 294.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.16
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 87535640) is 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is VROHVFMTNDCEFK-QNGWXLTQSA-N. The full InChI is InChI=1S/C46H78N6O15/c53-38(20-19-37(46(62)63)51-40(55)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-45(60)61)49-26-29-64-31-34-67-36-42(57)50-27-30-65-32-33-66-35-41(56)48-25-24-47-39(54)23-28-52-43(58)21-22-44(52)59/h21-22,37H,1-20,23-36H2,(H,47,54)(H,48,56)(H,49,53)(H,50,57)(H,51,55)(H,60,61)(H,62,63)/t37-/m0/s1.

What are the key properties of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 955.16 g/mol, XLogP of 2.29, 46 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 87535640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).