AG-041R   Click here for help

GtoPdb Ligand ID: 901

Synonyms: AG 041R | AG041R | LS-83786
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 109
Molecular weight 544.27
XLogP 4.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(CN1c2ccccc2C(C1=O)(CC(=O)Nc1ccc(cc1)C)NC(=O)Nc1ccc(cc1)C)OCC
Isomeric SMILES CCOC(CN1c2ccccc2[C@@](C1=O)(CC(=O)Nc1ccc(cc1)C)NC(=O)Nc1ccc(cc1)C)OCC
InChI InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)/t31-/m1/s1
InChI Key KOLPMNSDISYEBU-WJOKGBTCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(3R)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
Synonyms Click here for help
AG 041R | AG041R | LS-83786
Database Links Click here for help
CAS Registry No. 159883-95-1 (source: Scifinder)
GtoPdb PubChem SID 135649902
PubChem CID 9807431
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