(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C22H38N2O9S — CID 123204234

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 123204234) has the molecular formula C22H38N2O9S and a molecular weight of 506.62 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 123204234
• Molecular Formula: C22H38N2O9S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.23
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C22H38N2O9S/c1-4-22(2,3)34-17-18(25)23-8-10-30-12-14-32-16-15-31-13-11-29-9-7-21(28)33-24-19(26)5-6-20(24)27/h5-6,26-27H,4,7-17H2,1-3H3,(H,23,25)
• InChIKey: YHVGCVJFOPDXAV-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 137.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
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 (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 123204234) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is YHVGCVJFOPDXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O9S/c1-4-22(2,3)34-17-18(25)23-8-10-30-12-14-32-16-15-31-13-11-29-9-7-21(28)33-24-19(26)5-6-20(24)27/h5-6,26-27H,4,7-17H2,1-3H3,(H,23,25).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 506.62 g/mol, XLogP of 1.35, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[2-[2-[[2-(2-methylbutan-2-ylsulfanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123204234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).