
 CHEMBL268328

114119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268328

>  <PubChem CID>
10724264

>  <Formula>
C45H52F3N9O5

>  <Molecular Weight>
855.964000

>  <IUPAC Name>
(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[3-(pyrrolidin-1-ylmethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]carbamoylamino]propanoyl]amino]pentanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NCC2=CC=CC=C2)NC(=O)NC3=CC4=C(C=C3)C(=CN4CC5=CC=C(C=C5)OC(F)(F)F)CN6CCCC6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2=CC=CC=C2)NC(=O)NC3=CC4=C(C=C3)C(=CN4CC5=CC=C(C=C5)OC(F)(F)F)CN6CCCC6

>  <InChI Std. ID>
InChI=1S/C45H52F3N9O5/c1-61-35-16-11-30(12-17-35)24-39(42(59)54-38(10-7-21-51-43(49)50)41(58)52-26-31-8-3-2-4-9-31)55-44(60)53-34-15-20-37-33(28-56-22-5-6-23-56)29-57(40(37)25-34)27-32-13-18-36(19-14-32)62-45(46,47)48/h2-4,8-9,11-20,25,29,38-39H,5-7,10,21-24,26-28H2,1H3,(H,52,58)(H,54,59)(H4,49,50,51)(H2,53,55,60)/t38-,39-/m0/s1

>  <InChI Key>
BVBSIKVGKADAAB-YDAXCOIMSA-N

