
 CHEMBL236014

 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL236014

>  <PubChem CID>
44434562

>  <Formula>
C27H36Cl2FN5O2

>  <Molecular Weight>
552.516000

>  <IUPAC Name>
3-amino-N-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-6-fluorophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)NC(=O)CCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)[C@@H](CC3=C(C=C(C=C3)Cl)Cl)NC(=O)CCN)N

>  <InChI Std. ID>
InChI=1S/C27H36Cl2FN5O2/c1-17(2)14-23(32)20-4-3-5-22(30)26(20)34-10-12-35(13-11-34)27(37)24(33-25(36)8-9-31)15-18-6-7-19(28)16-21(18)29/h3-7,16-17,23-24H,8-15,31-32H2,1-2H3,(H,33,36)/t23-,24+/m0/s1

>  <InChI Key>
AEZCRBIFPKXUGD-BJKOFHAPSA-N

