
 CHEMBL92481

103107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL92481

>  <PubChem CID>
44323029

>  <Formula>
C40H46ClN11O5

>  <Molecular Weight>
796.330000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)C(CC4=CN=CN4)NC(=O)CC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)CC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C40H46ClN11O5/c41-27-14-12-25(13-15-27)18-35(53)49-34(20-28-22-45-23-48-28)39(57)52-33(17-24-7-2-1-3-8-24)38(56)50-31(11-6-16-46-40(43)44)37(55)51-32(36(42)54)19-26-21-47-30-10-5-4-9-29(26)30/h1-5,7-10,12-15,21-23,31-34,47H,6,11,16-20H2,(H2,42,54)(H,45,48)(H,49,53)(H,50,56)(H,51,55)(H,52,57)(H4,43,44,46)/t31-,32-,33-,34-/m0/s1

>  <InChI Key>
AUPOJQYWSLXSAP-CUPIEXAXSA-N

