
 CHEMBL308052

 97102  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL308052

>  <PubChem CID>
44309751

>  <Formula>
C40H42Cl2F2N8O3

>  <Molecular Weight>
791.726000

>  <IUPAC Name>
(2S)-4-amino-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(pyridin-2-ylmethyl)butanamide

>  <XlogP>
5.0

>  <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(CCN)C(=O)NCC5=CC=CC=N5)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](CCN)C(=O)NCC5=CC=CC=N5)CC6=C(C=CC=C6Cl)Cl

>  <InChI Std. ID>
InChI=1S/C40H42Cl2F2N8O3/c41-31-7-5-8-32(42)30(31)24-52-23-26(22-51-16-3-4-17-51)29-11-10-27(20-37(29)52)48-40(55)50-36(19-25-9-12-33(43)34(44)18-25)39(54)49-35(13-14-45)38(53)47-21-28-6-1-2-15-46-28/h1-2,5-12,15,18,20,23,35-36H,3-4,13-14,16-17,19,21-22,24,45H2,(H,47,53)(H,49,54)(H2,48,50,55)/t35-,36-/m0/s1

>  <InChI Key>
BEWLPDVTVIFJAJ-ZPGRZCPFSA-N

