
 CHEMBL2440902

124125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440902

>  <PubChem CID>
73349567

>  <Formula>
C43H57F3N12O9

>  <Molecular Weight>
942.999000

>  <IUPAC Name>
N-[2-(3-aminopropanoylamino)ethyl]-N'-[2-[[N'-[(4R)-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>
12

>  <Hydrogen Bond Acceptors>
14

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

>  <InChI Std. ID>
InChI=1S/C41H56N12O7.C2HF3O2/c42-20-19-35(56)47-23-22-45-33(54)17-18-34(55)46-24-25-49-41(60)53-39(43)48-21-7-12-32(37(57)50-26-28-13-15-29(16-14-28)27-51-40(44)59)52-38(58)36(30-8-3-1-4-9-30)31-10-5-2-6-11-31;3-2(4,5)1(6)7/h1-6,8-11,13-16,32,36H,7,12,17-27,42H2,(H,45,54)(H,46,55)(H,47,56)(H,50,57)(H,52,58)(H3,44,51,59)(H4,43,48,49,53,60);(H,6,7)/t32-;/m1./s1

>  <InChI Key>
FKLPZFXVYBYMIS-RYWNGCACSA-N

