
 CHEMBL2440905

126128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440905

>  <PubChem CID>
73346549

>  <Formula>
C44H61N13O8

>  <Molecular Weight>
900.055000

>  <IUPAC Name>
N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
10

>  <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)CCC(=O)NCCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N

>  <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)CCC(=O)NCCN)C(=O)NCC3=CC=C(C=C3)CNC(=O)N

>  <InChI Std. ID>
InChI=1S/C44H61N13O8/c45-21-23-48-35(58)17-18-36(59)49-24-25-50-37(60)19-20-38(61)51-26-27-53-44(65)57-42(46)52-22-7-12-34(40(62)54-28-30-13-15-31(16-14-30)29-55-43(47)64)56-41(63)39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-16,34,39H,7,12,17-29,45H2,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,54,62)(H,56,63)(H3,47,55,64)(H4,46,52,53,57,65)/t34-/m0/s1

>  <InChI Key>
KTYNJUNXEIQNGS-UMSFTDKQSA-N

