(2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate

C20H28N2O9 — CID 91338234

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate
SMILESCC(C)(CCC(=O)On1c(O)ccc1O)OCCC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H28N2O9/c1-19(2,18(28)31-22-15(25)7-8-16(22)26)11-12-29-20(3,4)10-9-17(27)30-21-13(23)5-6-14(21)24/h5-8,23-26H,9-12H2,1-4H3
InChIKeyWTOUGBATCXSAHE-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.71
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate (PubChem CID 91338234) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate
PubChem CID91338234
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate
SMILESCC(C)(CCC(=O)On1c(O)ccc1O)OCCC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H28N2O9/c1-19(2,18(28)31-22-15(25)7-8-16(22)26)11-12-29-20(3,4)10-9-17(27)30-21-13(23)5-6-14(21)24/h5-8,23-26H,9-12H2,1-4H3
InChIKeyWTOUGBATCXSAHE-UHFFFAOYSA-N
XLogP1.71
TPSA152.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate 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 (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate (CID 91338234) is (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate is CC(C)(CCC(=O)On1c(O)ccc1O)OCCC(C)(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?
The InChIKey is WTOUGBATCXSAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O9/c1-19(2,18(28)31-22-15(25)7-8-16(22)26)11-12-29-20(3,4)10-9-17(27)30-21-13(23)5-6-14(21)24/h5-8,23-26H,9-12H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 440.45 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 91338234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).