
 CHEMBL2440897

138139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440897

>  <PubChem CID>
73354087

>  <Formula>
C47H66F3N11O11

>  <Molecular Weight>
1018.106000

>  <IUPAC Name>
N'-[2-[2-[2-(3-aminopropoxy)ethoxy]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>
16

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

>  <InChI Std. ID>
InChI=1S/C45H65N11O9.C2HF3O2/c46-20-8-25-63-27-29-65-30-28-64-26-24-50-39(58)19-18-38(57)49-22-23-52-45(62)56-43(47)51-21-7-13-37(41(59)53-31-33-14-16-34(17-15-33)32-54-44(48)61)55-42(60)40(35-9-3-1-4-10-35)36-11-5-2-6-12-36;3-2(4,5)1(6)7/h1-6,9-12,14-17,37,40H,7-8,13,18-32,46H2,(H,49,57)(H,50,58)(H,53,59)(H,55,60)(H3,48,54,61)(H4,47,51,52,56,62);(H,6,7)/t37-;/m0./s1

>  <InChI Key>
DOLVYXIAWXUFAZ-JFRIYMKVSA-N

