
 CHEMBL2440937

105106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440937

>  <PubChem CID>
73351132

>  <Formula>
C37H48F3N9O8

>  <Molecular Weight>
803.841000

>  <IUPAC Name>
(2R)-5-[[amino-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

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

>  <InChI Std. ID>
InChI=1S/C35H47N9O6.C2HF3O2/c36-33(37)39-18-20-49-22-23-50-21-19-41-35(48)44-34(38)40-17-7-12-29(31(46)42-24-25-13-15-28(45)16-14-25)43-32(47)30(26-8-3-1-4-9-26)27-10-5-2-6-11-27;3-2(4,5)1(6)7/h1-6,8-11,13-16,29-30,45H,7,12,17-24H2,(H,42,46)(H,43,47)(H4,36,37,39)(H4,38,40,41,44,48);(H,6,7)/t29-;/m1./s1

>  <InChI Key>
LYELQEMRAKINTH-XXIQNXCHSA-N

