5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C29H22N2O10S — CID 123410359

IUPAC5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CSCCC(=O)On1c(O)ccc1O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C29H22N2O10S/c32-16-2-5-19-22(12-16)40-23-13-17(33)3-6-20(23)28(19)18-4-1-15(11-21(18)29(38)39)30-24(34)14-42-10-9-27(37)41-31-25(35)7-8-26(31)36/h1-8,11-13,32,35-36H,9-10,14H2,(H,30,34)(H,38,39)
InChIKeyZIDUIIVYWZSQOY-UHFFFAOYSA-N
MW590.57 g/mol
LogP3.90
Rot. Bonds9

About 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 123410359) has the molecular formula C29H22N2O10S and a molecular weight of 590.57 g/mol. Its IUPAC name is 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID123410359
Molecular FormulaC29H22N2O10S
Molecular Weight590.57 g/mol
Exact Mass590.10
IUPAC Name5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CSCCC(=O)On1c(O)ccc1O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C29H22N2O10S/c32-16-2-5-19-22(12-16)40-23-13-17(33)3-6-20(23)28(19)18-4-1-15(11-21(18)29(38)39)30-24(34)14-42-10-9-27(37)41-31-25(35)7-8-26(31)36/h1-8,11-13,32,35-36H,9-10,14H2,(H,30,34)(H,38,39)
InChIKeyZIDUIIVYWZSQOY-UHFFFAOYSA-N
XLogP3.90
TPSA188.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic 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 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 123410359) is 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CSCCC(=O)On1c(O)ccc1O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is ZIDUIIVYWZSQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O10S/c32-16-2-5-19-22(12-16)40-23-13-17(33)3-6-20(23)28(19)18-4-1-15(11-21(18)29(38)39)30-24(34)14-42-10-9-27(37)41-31-25(35)7-8-26(31)36/h1-8,11-13,32,35-36H,9-10,14H2,(H,30,34)(H,38,39).
What are the key properties of 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 590.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 123410359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).