
 CHEMBL121803

 77 78  0  0  0  0  0  0  0  0999 V2000
    5.3814   -2.7206    0.6825 C   0  0  0  0  0
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    3.4839   -6.6980   -1.4914 H   0  0  0  0  0
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    3.7763   -8.3499   -1.9659 H   0  0  0  0  0
    5.0502   -7.2032   -5.3990 H   0  0  0  0  0
    7.3854   -7.5598   -4.5638 H   0  0  0  0  0
    6.8641   -7.3681   -2.9265 H   0  0  0  0  0
    6.2912   -5.0937   -2.0576 H   0  0  0  0  0
    6.5771   -2.6610   -2.3321 H   0  0  0  0  0
    7.3119   -1.7266   -4.5037 H   0  0  0  0  0
    7.7503   -3.2385   -6.4192 H   0  0  0  0  0
    7.4351   -5.6717   -6.1809 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL121803

>  <PubChem CID>
10649323

>  <Formula>
C29H40N4O4

>  <Molecular Weight>
508.663000

>  <IUPAC Name>
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC=CC(=O)N(C)C(COCC1=CC=CC=C1)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)NC)N

>  <Isomeric SMILES>
CC(C)(C/C=C/C(=O)N(C)[C@H](COCC1=CC=CC=C1)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)NC)N

>  <InChI Std. ID>
InChI=1S/C29H40N4O4/c1-29(2,30)18-12-17-26(34)32(4)25(21-37-20-23-15-10-7-11-16-23)28(36)33(5)24(27(35)31-3)19-22-13-8-6-9-14-22/h6-17,24-25H,18-21,30H2,1-5H3,(H,31,35)/b17-12+/t24-,25-/m1/s1

>  <InChI Key>
XWYYKUODLCJVGU-CHPXNICDSA-N

