
 CHEMBL221674

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL221674

>  <PubChem CID>
16203930

>  <Formula>
C32H36N6O3

>  <Molecular Weight>
552.679000

>  <IUPAC Name>
2-amino-N-[(1R)-1-[5-benzyl-4-[(3,5-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C3=NN=C(N3CC4=CC(=CC(=C4)OC)OC)CC5=CC=CC=C5)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C3=NN=C(N3CC4=CC(=CC(=C4)OC)OC)CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C32H36N6O3/c1-32(2,33)31(39)35-28(17-23-19-34-27-13-9-8-12-26(23)27)30-37-36-29(16-21-10-6-5-7-11-21)38(30)20-22-14-24(40-3)18-25(15-22)41-4/h5-15,18-19,28,34H,16-17,20,33H2,1-4H3,(H,35,39)/t28-/m1/s1

>  <InChI Key>
ACNDZZGAEOBNLV-MUUNZHRXSA-N

