
 CHEMBL366040

 97100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL366040

>  <PubChem CID>
44394657

>  <Formula>
C37H44ClN9O6

>  <Molecular Weight>
746.266000

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

>  <XlogP>
1.500

>  <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=CC=C(C=C4)Cl)NC(=O)CO

>  <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=CC=C(C=C4)Cl)NC(=O)CO

>  <InChI Std. ID>
InChI=1S/C37H44ClN9O6/c38-25-14-12-23(13-15-25)18-30(44-32(49)21-48)35(52)47-31(17-22-7-2-1-3-8-22)36(53)45-28(11-6-16-42-37(40)41)34(51)46-29(33(39)50)19-24-20-43-27-10-5-4-9-26(24)27/h1-5,7-10,12-15,20,28-31,43,48H,6,11,16-19,21H2,(H2,39,50)(H,44,49)(H,45,53)(H,46,51)(H,47,52)(H4,40,41,42)/t28-,29-,30-,31-/m0/s1

>  <InChI Key>
BNEIQIMPYTWDKZ-ORYMTKCHSA-N

