
 CHEMBL198105

 91 94  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL198105

>  <PubChem CID>
44403854

>  <Formula>
C34H43Br2N7O5

>  <Molecular Weight>
789.570000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1CCNC(=O)NC(CC2=CC(=C(C(=C2)Br)O)Br)C(=O)NC(CCCCN)C(=O)N3CCN(CC3)C4=CC=NC=C4

>  <Isomeric SMILES>
COC1=CC=CC=C1CCNC(=O)N[C@@H](CC2=CC(=C(C(=C2)Br)O)Br)C(=O)N[C@H](CCCCN)C(=O)N3CCN(CC3)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C34H43Br2N7O5/c1-48-30-8-3-2-6-24(30)9-15-39-34(47)41-29(22-23-20-26(35)31(44)27(36)21-23)32(45)40-28(7-4-5-12-37)33(46)43-18-16-42(17-19-43)25-10-13-38-14-11-25/h2-3,6,8,10-11,13-14,20-21,28-29,44H,4-5,7,9,12,15-19,22,37H2,1H3,(H,40,45)(H2,39,41,47)/t28-,29+/m1/s1

>  <InChI Key>
BXOQPDIPQMXQDO-WDYNHAJCSA-N

