
 CHEMBL105404

 72 75  0  0  0  0  0  0  0  0999 V2000
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    5.3253    7.2068    4.3789 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL105404

>  <PubChem CID>
44334176

>  <Formula>
C31H33N3O5

>  <Molecular Weight>
527.621000

>  <IUPAC Name>
benzyl (3R)-4-(4-benzoylpiperidin-1-yl)-3-[(3-methylphenyl)carbamoylamino]-4-oxobutanoate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC(CC(=O)OCC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H](CC(=O)OCC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H33N3O5/c1-22-9-8-14-26(19-22)32-31(38)33-27(20-28(35)39-21-23-10-4-2-5-11-23)30(37)34-17-15-25(16-18-34)29(36)24-12-6-3-7-13-24/h2-14,19,25,27H,15-18,20-21H2,1H3,(H2,32,33,38)/t27-/m1/s1

>  <InChI Key>
CMYMFJIRDMYHDJ-HHHXNRCGSA-N

