
 CHEMBL2441114

 96 97  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2441114

>  <PubChem CID>
73346551

>  <Formula>
C35H45F3N8O5

>  <Molecular Weight>
714.791000

>  <IUPAC Name>
(2R)-N-[[4-[(4-aminobutylcarbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C33H44N8O3.C2HF3O2/c34-19-7-8-20-38-33(44)40-23-25-17-15-24(16-18-25)22-39-30(42)28(14-9-21-37-32(35)36)41-31(43)29(26-10-3-1-4-11-26)27-12-5-2-6-13-27;3-2(4,5)1(6)7/h1-6,10-13,15-18,28-29H,7-9,14,19-23,34H2,(H,39,42)(H,41,43)(H4,35,36,37)(H2,38,40,44);(H,6,7)/t28-;/m1./s1

>  <InChI Key>
CPDDBXYDWYZYDF-LNLSOMNWSA-N

