
 CHEMBL565900

 82 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL565900

>  <PubChem CID>
45487292

>  <Formula>
C31H36N10O5

>  <Molecular Weight>
628.694000

>  <IUPAC Name>
(2R)-2-[[(2R)-2-[[(2S)-2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)C(=CC3=CC=C(C=C3)O)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)/C(=C/C3=CC=C(C=C3)O)/C#N

>  <InChI Std. ID>
InChI=1S/C31H36N10O5/c32-16-21(13-20-8-10-23(42)11-9-20)28(44)40-26(15-22-17-36-18-38-22)30(46)41-25(14-19-5-2-1-3-6-19)29(45)39-24(27(33)43)7-4-12-37-31(34)35/h1-3,5-6,8-11,13,17-18,24-26,42H,4,7,12,14-15H2,(H2,33,43)(H,36,38)(H,39,45)(H,40,44)(H,41,46)(H4,34,35,37)/b21-13+/t24-,25-,26+/m1/s1

>  <InChI Key>
DNRIVOCYBHKOPB-DWBRCIAUSA-N

