
 CHEMBL33940

 80 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL33940

>  <PubChem CID>
44280768

>  <Formula>
C26H39N11O4

>  <Molecular Weight>
569.671000

>  <IUPAC Name>
3-amino-N-[(2S)-1-[[(2S)-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(CC1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C2=CC=CC=C2)C(=O)N)NC(=O)C3=NC(=NN3)N

>  <Isomeric SMILES>
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)N)NC(=O)C3=NC(=NN3)N

>  <InChI Std. ID>
InChI=1S/C26H39N11O4/c27-20(38)19(16-10-5-2-6-11-16)34-22(39)17(12-7-13-31-25(28)29)32-23(40)18(14-15-8-3-1-4-9-15)33-24(41)21-35-26(30)37-36-21/h2,5-6,10-11,15,17-19H,1,3-4,7-9,12-14H2,(H2,27,38)(H,32,40)(H,33,41)(H,34,39)(H4,28,29,31)(H3,30,35,36,37)/t17-,18-,19-/m0/s1

>  <InChI Key>
BINWWXFRVLPIPV-FHWLQOOXSA-N

