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M  END

>  <Chemical Name>
BDBM50442575

>  <PubChem CID>
91898592

>  <Formula>
C86H120N22O16

>  <Molecular Weight>
1718.044000

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

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)NC(=NCCCC(C(=O)NCC3=CC=C(C=C3)CNC(=O)N)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)N)C(=O)NCC6=CC=C(C=C6)CNC(=O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)NC(=NCCC[C@@H](C(=O)NCC3=CC=C(C=C3)CNC(=O)N)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)N)C(=O)NCC6=CC=C(C=C6)CNC(=O)N

>  <InChI Std. ID>
InChI=1S/C86H120N22O16/c87-37-46-108(47-40-92-71(109)33-35-73(111)94-42-49-121-53-55-123-51-44-98-85(119)106-81(88)96-38-13-23-69(77(113)100-57-61-25-29-63(30-26-61)59-102-83(90)117)104-79(115)75(65-15-5-1-6-16-65)66-17-7-2-8-18-66)48-41-93-72(110)34-36-74(112)95-43-50-122-54-56-124-52-45-99-86(120)107-82(89)97-39-14-24-70(78(114)101-58-62-27-31-64(32-28-62)60-103-84(91)118)105-80(116)76(67-19-9-3-10-20-67)68-21-11-4-12-22-68/h1-12,15-22,25-32,69-70,75-76H,13-14,23-24,33-60,87H2,(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H3,90,102,117)(H3,91,103,118)(H4,88,96,98,106,119)(H4,89,97,99,107,120)/t69-,70-/m0/s1

>  <InChI Key>
IEUJAGBMWVPDJC-LAZBEUIPSA-N

