
 CHEMBL3144496

 78 82  0  0  0  0  0  0  0  0999 V2000
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    2.6970    3.2254    1.5364 H   0  0  0  0  0
    3.0008    5.6231    1.0561 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3144496

>  <PubChem CID>
90663963

>  <Formula>
C33H37N5O3

>  <Molecular Weight>
551.691000

>  <IUPAC Name>
(2S)-3-(1H-indol-3-yl)-N-(2-phenylethyl)-2-[[(2S)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]amino]propanamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CC4C5=CC=CC=C5CCN4

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CC=CC=C3)NC(=O)CC4C5=CC=CC=C5CCN4

>  <InChI Std. ID>
InChI=1S/C33H37N5O3/c1-22(37-31(39)20-29-26-12-6-5-11-24(26)16-18-34-29)32(40)38-30(19-25-21-36-28-14-8-7-13-27(25)28)33(41)35-17-15-23-9-3-2-4-10-23/h2-14,21-22,29-30,34,36H,15-20H2,1H3,(H,35,41)(H,37,39)(H,38,40)/t22-,29?,30-/m0/s1

>  <InChI Key>
CFKSTPUYLNWQPP-WWFTWHPHSA-N

