
 CHEMBL2440909

128129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440909

>  <PubChem CID>
73349569

>  <Formula>
C44H60F3N11O10

>  <Molecular Weight>
960.026000

>  <IUPAC Name>
N'-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]butanediamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

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

>  <InChI Std. ID>
InChI=1S/C42H59N11O8.C2HF3O2/c43-19-24-60-26-27-61-25-23-47-36(55)18-17-35(54)46-21-22-49-42(59)53-40(44)48-20-7-12-34(38(56)50-28-30-13-15-31(16-14-30)29-51-41(45)58)52-39(57)37(32-8-3-1-4-9-32)33-10-5-2-6-11-33;3-2(4,5)1(6)7/h1-6,8-11,13-16,34,37H,7,12,17-29,43H2,(H,46,54)(H,47,55)(H,50,56)(H,52,57)(H3,45,51,58)(H4,44,48,49,53,59);(H,6,7)/t34-;/m0./s1

>  <InChI Key>
DFFWMMJLBLFNAV-GXUZKUJRSA-N

