
 CHEMBL194632

 98102  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL194632

>  <PubChem CID>
44403857

>  <Formula>
C37H47Br2N7O5

>  <Molecular Weight>
829.635000

>  <IUPAC Name>
N-[(2S)-1-[[(2R)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-methoxyphenyl)piperidine-1-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1C2CCN(CC2)C(=O)NC(CC3=CC(=C(C(=C3)Br)O)Br)C(=O)NC(CCCCN)C(=O)N4CCN(CC4)C5=CC=NC=C5

>  <Isomeric SMILES>
COC1=CC=CC=C1C2CCN(CC2)C(=O)N[C@@H](CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N[C@H](CCCCN)C(=O)N4CCN(CC4)C5=CC=NC=C5

>  <InChI Std. ID>
InChI=1S/C37H47Br2N7O5/c1-51-33-8-3-2-6-28(33)26-11-16-46(17-12-26)37(50)43-32(24-25-22-29(38)34(47)30(39)23-25)35(48)42-31(7-4-5-13-40)36(49)45-20-18-44(19-21-45)27-9-14-41-15-10-27/h2-3,6,8-10,14-15,22-23,26,31-32,47H,4-5,7,11-13,16-21,24,40H2,1H3,(H,42,48)(H,43,50)/t31-,32+/m1/s1

>  <InChI Key>
CVPWNBYUSUFFDB-ZWXJPIIXSA-N

