(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate

C23H34N2O8 — CID 123505032

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate
SMILESC=C1CCC(=O)N1OC(=O)CCC(C)(CC)OCCC(C)(CC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H34N2O8/c1-6-22(4,21(30)33-25-18(27)10-11-19(25)28)14-15-31-23(5,7-2)13-12-20(29)32-24-16(3)8-9-17(24)26/h10-11,27-28H,3,6-9,12-15H2,1-2,4-5H3
InChIKeyFATIOGSEUXYBJD-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.22
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate

(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate (PubChem CID 123505032) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate
PubChem CID123505032
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate
SMILESC=C1CCC(=O)N1OC(=O)CCC(C)(CC)OCCC(C)(CC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H34N2O8/c1-6-22(4,21(30)33-25-18(27)10-11-19(25)28)14-15-31-23(5,7-2)13-12-20(29)32-24-16(3)8-9-17(24)26/h10-11,27-28H,3,6-9,12-15H2,1-2,4-5H3
InChIKeyFATIOGSEUXYBJD-UHFFFAOYSA-N
XLogP3.22
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-ethyl-4-(3-methyl-3-propoxypentoxy)hexanoate
CID 91317602
(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
(2-Oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
CID 123140858
(2,5-Dihydroxypyrrol-1-yl) 5-[3-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
CID 123193140
CID 123193626
CID 123193626
(2,5-Dihydroxypyrrol-1-yl) 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 123233961
6-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[3-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexanoyl]oxy-3-methylbutoxy]-3-methylbutyl] hexanedioate
CID 123275841
1-O-(2,5-dihydroxypyrrol-1-yl) 5-O-[3-[3-[5-(2,5-dihydroxypyrrol-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylpentanedioate
CID 123280893
1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate
CID 123304090
1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
CID 123340883
CID 123401071
CID 123401071
(2-Hydroxy-5-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
CID 123411970

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate (CID 123505032) is (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate is C=C1CCC(=O)N1OC(=O)CCC(C)(CC)OCCC(C)(CC)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
The InChIKey is FATIOGSEUXYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-6-22(4,21(30)33-25-18(27)10-11-19(25)28)14-15-31-23(5,7-2)13-12-20(29)32-24-16(3)8-9-17(24)26/h10-11,27-28H,3,6-9,12-15H2,1-2,4-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate?
(2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate has a molecular weight of 466.53 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate is sourced from PubChem (CID 123505032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).