3,5-dimethyl PPP   Click here for help

GtoPdb Ligand ID: 3397

Synonyms: 3,5-DMPPP
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 68.39
Molecular weight 309.19
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCOC(=O)c1[nH]c(c(c1C)C(=O)OC(C(C)(C)C)C)C
Isomeric SMILES CCCOC(=O)c1[nH]c(c(c1C)C(=O)OC(C(C)(C)C)C)C
InChI InChI=1S/C17H27NO4/c1-8-9-21-16(20)14-10(2)13(11(3)18-14)15(19)22-12(4)17(5,6)7/h12,18H,8-9H2,1-7H3
InChI Key DOYZAIRDDZPMQZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(3,3-dimethylbutan-2-yl) 2-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Synonyms Click here for help
3,5-DMPPP
Database Links Click here for help
Specialist databases
GPCRdb Ligand 3,5-dimethyl PPP
Other databases
ChEBI CHEBI:203463
ChEMBL Ligand CHEMBL304824
GtoPdb PubChem SID 178100410
PubChem CID 11722867
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UniChem Connectivity Search for chemical match using the InChIKey DOYZAIRDDZPMQZ-UHFFFAOYSA-N