
 CHEMBL71411

 95100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL71411

>  <PubChem CID>
44309958

>  <Formula>
C39H41Cl2F2N7O3S

>  <Molecular Weight>
796.760000

>  <IUPAC Name>
(2S)-N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)NC(CC4=CC(=C(C=C4)F)F)C(=O)NC(CC5=CC=CS5)C(=O)NCCN)CC6=C(C=CC=C6Cl)Cl

>  <Isomeric SMILES>
C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC(=C(C=C4)F)F)C(=O)N[C@@H](CC5=CC=CS5)C(=O)NCCN)CC6=C(C=CC=C6Cl)Cl

>  <InChI Std. ID>
InChI=1S/C39H41Cl2F2N7O3S/c40-30-6-3-7-31(41)29(30)23-50-22-25(21-49-14-1-2-15-49)28-10-9-26(19-36(28)50)46-39(53)48-34(18-24-8-11-32(42)33(43)17-24)38(52)47-35(37(51)45-13-12-44)20-27-5-4-16-54-27/h3-11,16-17,19,22,34-35H,1-2,12-15,18,20-21,23,44H2,(H,45,51)(H,47,52)(H2,46,48,53)/t34-,35-/m0/s1

>  <InChI Key>
AQHSZSZOLJQLMA-PXLJZGITSA-N

