4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid

C18H20N2O18S2 — CID 54160979

IUPAC4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OCCOC(=O)C(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C18H20N2O18S2/c21-9-1-2-10(22)19(9)17(7-13(25)26,39(31,32)33)15(29)37-5-6-38-16(30)18(8-14(27)28,40(34,35)36)20-11(23)3-4-12(20)24/h1-4,21-24H,5-8H2,(H,25,26)(H,27,28)(H,31,32,33)(H,34,35,36)
InChIKeyOOJMMHBLYYIWGO-UHFFFAOYSA-N
MW616.49 g/mol
LogP-2.07
Rot. Bonds13

About 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid

4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid (PubChem CID 54160979) has the molecular formula C18H20N2O18S2 and a molecular weight of 616.49 g/mol. Its IUPAC name is 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
PubChem CID54160979
Molecular FormulaC18H20N2O18S2
Molecular Weight616.49 g/mol
Exact Mass616.02
IUPAC Name4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OCCOC(=O)C(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O
InChIInChI=1S/C18H20N2O18S2/c21-9-1-2-10(22)19(9)17(7-13(25)26,39(31,32)33)15(29)37-5-6-38-16(30)18(8-14(27)28,40(34,35)36)20-11(23)3-4-12(20)24/h1-4,21-24H,5-8H2,(H,25,26)(H,27,28)(H,31,32,33)(H,34,35,36)
InChIKeyOOJMMHBLYYIWGO-UHFFFAOYSA-N
XLogP-2.07
TPSA326.72 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.49
LogP ≤ 5-2.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[2-[4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53809656
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid
CID 54524049
3-[[2-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)-1-sulfoethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)-3-sulfopropanoic acid
CID 57129339
2-(2,5-Dihydroxypyrrol-1-yl)-2-sulfobutanedioic acid
CID 53880035
2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfobutanedioic acid
CID 90742588
3,3-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 123615215

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid (CID 54160979) is 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid is O=C(O)CC(C(=O)OCCOC(=O)C(CC(=O)O)(n1c(O)ccc1O)S(=O)(=O)O)(n1c(O)ccc1O)S(=O)(=O)O.
What is the InChIKey of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
The InChIKey is OOJMMHBLYYIWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O18S2/c21-9-1-2-10(22)19(9)17(7-13(25)26,39(31,32)33)15(29)37-5-6-38-16(30)18(8-14(27)28,40(34,35)36)20-11(23)3-4-12(20)24/h1-4,21-24H,5-8H2,(H,25,26)(H,27,28)(H,31,32,33)(H,34,35,36).
What are the key properties of 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid?
4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid has a molecular weight of 616.49 g/mol, XLogP of -2.07, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-2-(2,5-dihydroxypyrrol-1-yl)-2-sulfopropanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 54160979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).