2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

C18H16N2O9S — CID 54006288

IUPAC2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESO=C(O)C(CCc1ccc(N2C(=O)C=CC2=O)cc1)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C18H16N2O9S/c21-14-7-8-15(22)19(14)11-4-1-10(2-5-11)3-6-12(18(25)26)20-16(23)9-13(17(20)24)30(27,28)29/h1-2,4-5,7-9,12,23-24H,3,6H2,(H,25,26)(H,27,28,29)
InChIKeyKPCIYJVKZUORGG-UHFFFAOYSA-N
MW436.40 g/mol
LogP0.83
Rot. Bonds7

About 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid

2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (PubChem CID 54006288) has the molecular formula C18H16N2O9S and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
PubChem CID54006288
Molecular FormulaC18H16N2O9S
Molecular Weight436.40 g/mol
Exact Mass436.06
IUPAC Name2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
SMILESO=C(O)C(CCc1ccc(N2C(=O)C=CC2=O)cc1)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C18H16N2O9S/c21-14-7-8-15(22)19(14)11-4-1-10(2-5-11)3-6-12(18(25)26)20-16(23)9-13(17(20)24)30(27,28)29/h1-2,4-5,7-9,12,23-24H,3,6H2,(H,25,26)(H,27,28,29)
InChIKeyKPCIYJVKZUORGG-UHFFFAOYSA-N
XLogP0.83
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid 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 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The IUPAC name of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid (CID 54006288) is 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is O=C(O)C(CCc1ccc(N2C(=O)C=CC2=O)cc1)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
The InChIKey is KPCIYJVKZUORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O9S/c21-14-7-8-15(22)19(14)11-4-1-10(2-5-11)3-6-12(18(25)26)20-16(23)9-13(17(20)24)30(27,28)29/h1-2,4-5,7-9,12,23-24H,3,6H2,(H,25,26)(H,27,28,29).
What are the key properties of 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid?
2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid has a molecular weight of 436.40 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 54006288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).