
 CHEMBL3144493

 72 76  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3144493

>  <PubChem CID>
90663960

>  <Formula>
C31H32N4O5

>  <Molecular Weight>
540.620000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C31H32N4O5/c1-20(34-29(36)16-22-11-12-27-28(15-22)40-19-39-27)30(37)35-26(17-23-18-33-25-10-6-5-9-24(23)25)31(38)32-14-13-21-7-3-2-4-8-21/h2-12,15,18,20,26,33H,13-14,16-17,19H2,1H3,(H,32,38)(H,34,36)(H,35,37)/t20-,26-/m0/s1

>  <InChI Key>
BAJZSMOBTNDNNM-FNZWTVRRSA-N

