
 CHEMBL449131

 84 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL449131

>  <PubChem CID>
25132866

>  <Formula>
C36H38FN5O4

>  <Molecular Weight>
623.729000

>  <IUPAC Name>
N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1C(=O)N(CCN1C(=O)C(CC2=CC=C(C=C2)F)NC(=O)C3=CC=NC=C3)C(CC4=CC5=CC=CC=C5C=C4)C(=O)NC

>  <Isomeric SMILES>
CCC[C@H]1C(=O)N(CCN1C(=O)[C@@H](CC2=CC=C(C=C2)F)NC(=O)C3=CC=NC=C3)[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C36H38FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-18,21,30-32H,3,6,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1

>  <InChI Key>
BKDGLTMSFYSIAO-RTOKGZNSSA-N

