NIBR-0213   Click here for help

GtoPdb Ligand ID: 6997

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 78.43
Molecular weight 464.19
XLogP 6.88
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(NC(=O)c1c(C)cc(cc1C)c1cccc(c1)NC(c1ccc(c(c1)C)Cl)C)C
Isomeric SMILES OC(=O)[C@@H](NC(=O)c1c(C)cc(cc1C)c1cccc(c1)N[C@@H](c1ccc(c(c1)C)Cl)C)C
InChI InChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1
InChI Key KYHUARFFBDLROH-MOPGFXCFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL3086703
GtoPdb PubChem SID 178103576
PubChem CID 59393720
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