
 CHEMBL2440933

100102  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440933

>  <PubChem CID>
72206048

>  <Formula>
C36H49N9O6

>  <Molecular Weight>
703.845000

>  <IUPAC Name>
(2S)-5-[[amino-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]methylidene]amino]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)NC(=O)NCCOCCOCCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)NC(=O)NCCOCCOCCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N

>  <InChI Std. ID>
InChI=1S/C36H49N9O6/c37-17-20-50-22-23-51-21-19-41-36(49)45-34(38)40-18-7-12-30(32(46)42-24-26-13-15-27(16-14-26)25-43-35(39)48)44-33(47)31(28-8-3-1-4-9-28)29-10-5-2-6-11-29/h1-6,8-11,13-16,30-31H,7,12,17-25,37H2,(H,42,46)(H,44,47)(H3,39,43,48)(H4,38,40,41,45,49)/t30-/m0/s1

>  <InChI Key>
HLEBWBDNQCTVJJ-PMERELPUSA-N

