
 CHEMBL2440935

106107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440935

>  <PubChem CID>
73352599

>  <Formula>
C38H50F3N9O6

>  <Molecular Weight>
785.870000

>  <IUPAC Name>
(2R)-5-[[amino-(6-aminohexylcarbamoylamino)methylidene]amino]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C36H49N9O4.C2HF3O2/c37-21-9-1-2-10-22-41-36(49)45-34(38)40-23-11-16-30(32(46)42-24-26-17-19-27(20-18-26)25-43-35(39)48)44-33(47)31(28-12-5-3-6-13-28)29-14-7-4-8-15-29;3-2(4,5)1(6)7/h3-8,12-15,17-20,30-31H,1-2,9-11,16,21-25,37H2,(H,42,46)(H,44,47)(H3,39,43,48)(H4,38,40,41,45,49);(H,6,7)/t30-;/m1./s1

>  <InChI Key>
JODPBNQQLHVQMY-VNUFCWELSA-N

