
 CHEMBL1269131

 88 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1269131

>  <PubChem CID>
52946879

>  <Formula>
C31H48N6O3

>  <Molecular Weight>
552.764000

>  <IUPAC Name>
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-6-[(2-phenylacetyl)amino]hexan-2-yl]benzamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(=O)NCCCCC(C(=O)NCCCNCCCCNCCCN)NC(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC(=O)NCCCC[C@@H](C(=O)NCCCNCCCCNCCCN)NC(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C31H48N6O3/c32-18-11-21-33-19-9-10-20-34-22-12-24-36-31(40)28(37-30(39)27-15-5-2-6-16-27)17-7-8-23-35-29(38)25-26-13-3-1-4-14-26/h1-6,13-16,28,33-34H,7-12,17-25,32H2,(H,35,38)(H,36,40)(H,37,39)/t28-/m0/s1

>  <InChI Key>
AWQSDFYHCFZOJA-NDEPHWFRSA-N

