compound 4 [PMID: 22984835]   Click here for help

GtoPdb Ligand ID: 5905

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 17
Topological polar surface area 169.08
Molecular weight 599.26
XLogP 2.01
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)N1CCN(CC1)C(=O)C(NC(=O)c1cc(n(n1)c1ccccc1)OC1(CCC1)C(=O)OCC)CCC(=O)O
Isomeric SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(n(n1)c1ccccc1)OC1(CCC1)C(=O)OCC)CCC(=O)O
InChI InChI=1S/C29H37N5O9/c1-3-41-27(39)29(13-8-14-29)43-23-19-22(31-34(23)20-9-6-5-7-10-20)25(37)30-21(11-12-24(35)36)26(38)32-15-17-33(18-16-32)28(40)42-4-2/h5-7,9-10,19,21H,3-4,8,11-18H2,1-2H3,(H,30,37)(H,35,36)/t21-/m0/s1
InChI Key HPSHQEAEJMOGDO-NRFANRHFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-4-({5-[1-(ethoxycarbonyl)cyclobutoxy]-1-phenyl-1H-pyrazol-3-yl}formamido)-5-[4-(ethoxycarbonyl)piperazin-1-yl]-5-oxopentanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL2172277
GtoPdb PubChem SID 178102528
PubChem CID 44126037
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