PD 154740   Click here for help

GtoPdb Ligand ID: 5766

Synonyms: PD-154740 | PD154740
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 21
Topological polar surface area 116.76
Molecular weight 553.35
XLogP 6
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OCCCCCCCCNC(C(=O)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)(Cc1ccccc1)C
Isomeric SMILES OCCCCCCCCN[C@@](C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)(Cc1ccccc1)C
InChI InChI=1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-29(38)32(4,24-26-19-13-10-14-20-26)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,33,36H,5-8,15-16,21-24H2,1-4H3,(H,34,39)(H,35,37,38)/t27-,32+/m0/s1
InChI Key LLSVPRQAIHTVBK-QVWWMRLHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl N-[(2S)-1-[[(2R)-2-(8-hydroxyoctylamino)-2-methyl-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Synonyms Click here for help
PD-154740 | PD154740
Database Links Click here for help
CAS Registry No. 159614-69-4
GtoPdb PubChem SID 178102391
PubChem CID 190945
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