
 CHEMBL118365

 91 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL118365

>  <PubChem CID>
44344904

>  <Formula>
C39H40FN5O6

>  <Molecular Weight>
693.776000

>  <IUPAC Name>
(3R)-4-[2-(4-fluorophenyl)ethylamino]-3-[[4-[[(2R)-3-(1H-indol-3-yl)-1-(2-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CCNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CCC(=O)NC(CC(=O)O)C(=O)NCCC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CCNC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)NCCC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C39H40FN5O6/c40-30-13-10-25(11-14-30)17-19-41-39(51)34(23-37(48)49)45-36(47)16-15-35(46)44-33(22-29-24-43-32-8-4-3-7-31(29)32)38(50)42-20-18-26-9-12-27-5-1-2-6-28(27)21-26/h1-14,21,24,33-34,43H,15-20,22-23H2,(H,41,51)(H,42,50)(H,44,46)(H,45,47)(H,48,49)/t33-,34-/m1/s1

>  <InChI Key>
BKDVSWSBINPTGJ-KKLWWLSJSA-N

