
 CHEMBL3351021

 80 83  0  0  0  0  0  0  0  0999 V2000
    3.7099    2.4656   -3.6530 C   0  0  0  0  0
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    3.5173    1.8147   -4.5101 H   0  0  0  0  0
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    4.4038   -0.7671    3.2294 H   0  0  0  0  0
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    4.4179    5.4842    5.7204 H   0  0  0  0  0
    6.0496    3.9616    4.6607 H   0  0  0  0  0
    9.2532    2.9455    2.6468 H   0  0  0  0  0
   11.1754    2.0734    1.1848 H   0  0  0  0  0
   11.0935    0.6566    2.2376 H   0  0  0  0  0
   11.5446    2.1294    4.2387 H   0  0  0  0  0
   13.7736    3.3480    1.3939 H   0  0  0  0  0
   16.0869    2.5865    1.1456 H   0  0  0  0  0
   16.9764    0.7702    2.5773 H   0  0  0  0  0
   15.5205   -0.2841    4.2843 H   0  0  0  0  0
   13.2018    0.4825    4.5886 H   0  0  0  0  0
   12.2167    4.3686    2.4136 H   0  0  0  0  0
   10.1419    3.2527    5.2548 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3351021

>  <PubChem CID>
10370877

>  <Formula>
C32H38N4O6

>  <Molecular Weight>
574.678000

>  <IUPAC Name>
(E)-4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCCC1OC(=O)NC(C)(CC2=CNC3=CC=CC=C32)C(=O)NCC(C4=CC=CC=C4)NC(=O)C=CC(=O)O

>  <Isomeric SMILES>
C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(CC2=CNC3=CC=CC=C32)C(=O)NC[C@@H](C4=CC=CC=C4)NC(=O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H38N4O6/c1-21-10-6-9-15-27(21)42-31(41)36-32(2,18-23-19-33-25-14-8-7-13-24(23)25)30(40)34-20-26(22-11-4-3-5-12-22)35-28(37)16-17-29(38)39/h3-5,7-8,11-14,16-17,19,21,26-27,33H,6,9-10,15,18,20H2,1-2H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)/b17-16+/t21-,26+,27-,32-/m1/s1

>  <InChI Key>
DNLNHTHACYWSIA-AZYZEVHBSA-N

