
 CHEMBL439076

115120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439076

>  <PubChem CID>
44451379

>  <Formula>
C49H50F2N8O6

>  <Molecular Weight>
884.986000

>  <IUPAC Name>
ethyl 3-[[benzyl-[2-[[(2S)-3-methyl-1-oxo-1-(3-phenylprop-2-ynylamino)butan-2-yl]amino]-2-oxoethyl]amino]methyl]-8-[(2,6-difluorophenyl)methyl]-2-[4-(ethylcarbamoylamino)phenyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCNC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=C(C=CC=C4F)F)C(=O)OCC)CN(CC5=CC=CC=C5)CC(=O)NC(C(C)C)C(=O)NCC#CC6=CC=CC=C6

>  <Isomeric SMILES>
CCNC(=O)NC1=CC=C(C=C1)C2=C(N3C(=O)C(=CN(C3=N2)CC4=C(C=CC=C4F)F)C(=O)OCC)CN(CC5=CC=CC=C5)CC(=O)N[C@@H](C(C)C)C(=O)NCC#CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C49H50F2N8O6/c1-5-52-48(64)54-36-24-22-35(23-25-36)44-41(59-46(62)38(47(63)65-6-2)29-58(49(59)56-44)28-37-39(50)20-13-21-40(37)51)30-57(27-34-17-11-8-12-18-34)31-42(60)55-43(32(3)4)45(61)53-26-14-19-33-15-9-7-10-16-33/h7-13,15-18,20-25,29,32,43H,5-6,26-28,30-31H2,1-4H3,(H,53,61)(H,55,60)(H2,52,54,64)/t43-/m0/s1

>  <InChI Key>
APSPIRFRZVFKQV-QLKFWGTOSA-N

