
 CHEMBL245115

107113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL245115

>  <PubChem CID>
44428545

>  <Formula>
C44H47F6N5O5

>  <Molecular Weight>
839.880000

>  <IUPAC Name>
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CCC(CC1)N2CCN(CC2)C(=O)CCC(C(=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C(C(C4=O)N5C(COC5=O)C6=CC=CC=C6)C=CC7=CC=CC=C7

>  <Isomeric SMILES>
C1CCC(CC1)N2CCN(CC2)C(=O)CC[C@@H](C(=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C44H47F6N5O5/c45-43(46,47)32-24-30(25-33(26-32)44(48,49)50)27-51-40(57)36(18-19-38(56)53-22-20-52(21-23-53)34-14-8-3-9-15-34)54-35(17-16-29-10-4-1-5-11-29)39(41(54)58)55-37(28-60-42(55)59)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-17,24-26,34-37,39H,3,8-9,14-15,18-23,27-28H2,(H,51,57)/b17-16+/t35-,36+,37-,39+/m1/s1

>  <InChI Key>
CAIADAUGIYOYFJ-ZOVYIVPUSA-N

