bis(2,5-dihydroxypyrrol-1-yl) icosanedioate

C28H44N2O8 — CID 90915292

IUPACbis(2,5-dihydroxypyrrol-1-yl) icosanedioate
SMILESO=C(CCCCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C28H44N2O8/c31-23-19-20-24(32)29(23)37-27(35)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(36)38-30-25(33)21-22-26(30)34/h19-22,31-34H,1-18H2
InChIKeyBUDRGDGBSVFQCK-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.74
Rot. Bonds21

About bis(2,5-dihydroxypyrrol-1-yl) icosanedioate

bis(2,5-dihydroxypyrrol-1-yl) icosanedioate (PubChem CID 90915292) has the molecular formula C28H44N2O8 and a molecular weight of 536.67 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) icosanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) icosanedioate
PubChem CID90915292
Molecular FormulaC28H44N2O8
Molecular Weight536.67 g/mol
Exact Mass536.31
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) icosanedioate
SMILESO=C(CCCCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C28H44N2O8/c31-23-19-20-24(32)29(23)37-27(35)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(36)38-30-25(33)21-22-26(30)34/h19-22,31-34H,1-18H2
InChIKeyBUDRGDGBSVFQCK-UHFFFAOYSA-N
XLogP5.74
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(2,5-dihydroxypyrrol-1-yl) icosanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) icosanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) icosanedioate (CID 90915292) is bis(2,5-dihydroxypyrrol-1-yl) icosanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) icosanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) icosanedioate is O=C(CCCCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) icosanedioate?
The InChIKey is BUDRGDGBSVFQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O8/c31-23-19-20-24(32)29(23)37-27(35)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(36)38-30-25(33)21-22-26(30)34/h19-22,31-34H,1-18H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) icosanedioate?
bis(2,5-dihydroxypyrrol-1-yl) icosanedioate has a molecular weight of 536.67 g/mol, XLogP of 5.74, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) icosanedioate is sourced from PubChem (CID 90915292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).