PD 161182   Click here for help

GtoPdb Ligand ID: 5767

Synonyms: CAM 5187 | PD-161182 | PD161182
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 19
Topological polar surface area 122.55
Molecular weight 546.3
XLogP 4.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)NCCCCCCCNC(=O)C(Cc1cccc(c1F)F)(NC(=O)OC(c1ccccc1)C(C)C)C
Isomeric SMILES NC(=O)NCCCCCCCNC(=O)[C@](Cc1cccc(c1F)F)(NC(=O)O[C@H](c1ccccc1)C(C)C)C
InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29-/m0/s1
InChI Key IWEYVTFOHKCWJN-SVEHJYQDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S)-2-methyl-1-phenylpropyl] N-[(2S)-1-[7-(carbamoylamino)heptylamino]-3-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl]carbamate
Synonyms Click here for help
CAM 5187 | PD-161182 | PD161182
Database Links Click here for help
CAS Registry No. 168570-35-2
ChEMBL Ligand CHEMBL44229
GtoPdb PubChem SID 178102392
PubChem CID 10745164
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UniChem Connectivity Search for chemical match using the InChIKey IWEYVTFOHKCWJN-SVEHJYQDSA-N