
 CHEMBL278216

 96 99  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL278216

>  <PubChem CID>
9810477

>  <Formula>
C34H45N11O5S

>  <Molecular Weight>
719.866000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC(CC1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C3=NC(=NN3)NC(=O)C=CC4=CC=CS4

>  <Isomeric SMILES>
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)C3=NC(=NN3)NC(=O)/C=C/C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C34H45N11O5S/c35-28(47)25(19-21-9-3-1-4-10-21)40-30(48)24(14-7-17-38-33(36)37)39-31(49)26(20-22-11-5-2-6-12-22)41-32(50)29-43-34(45-44-29)42-27(46)16-15-23-13-8-18-51-23/h1,3-4,8-10,13,15-16,18,22,24-26H,2,5-7,11-12,14,17,19-20H2,(H2,35,47)(H,39,49)(H,40,48)(H,41,50)(H4,36,37,38)(H2,42,43,44,45,46)/b16-15+/t24-,25-,26-/m0/s1

>  <InChI Key>
BCZMHFIGRPJDNE-JUIWSWHPSA-N

