compound 20o [PMID: 22984835]   Click here for help

GtoPdb Ligand ID: 5906

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 18
Topological polar surface area 154.89
Molecular weight 637.32
XLogP 2.16
No. Lipinski's rules broken 2
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Canonical SMILES CCCCOC(=O)N1CCN(CC1)C(=O)CNC(=O)c1nn(c(c1)OCC(=O)N1CCCC1C(=O)NC1CCC1)c1ccccc1
Isomeric SMILES CCCCOC(=O)N1CCN(CC1)C(=O)CNC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)NC1CCC1)c1ccccc1
InChI InChI=1S/C32H43N7O7/c1-2-3-19-45-32(44)37-17-15-36(16-18-37)27(40)21-33-30(42)25-20-29(39(35-25)24-11-5-4-6-12-24)46-22-28(41)38-14-8-13-26(38)31(43)34-23-9-7-10-23/h4-6,11-12,20,23,26H,2-3,7-10,13-19,21-22H2,1H3,(H,33,42)(H,34,43)/t26-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
butyl 4-{2-[(5-{2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy}-1-phenyl-1H-pyrazol-3-yl)formamido]acetyl}piperazine-1-carboxylate
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 20o [PMID: 22984835]
Other databases
ChEMBL Ligand CHEMBL2172140
GtoPdb PubChem SID 178102529
PubChem CID 66855377
Search Google for chemical match using the InChIKey QCKRRHRHLONWIP-SANMLTNESA-N
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UniChem Compound Search for chemical match using the InChIKey QCKRRHRHLONWIP-SANMLTNESA-N
UniChem Connectivity Search for chemical match using the InChIKey QCKRRHRHLONWIP-SANMLTNESA-N