
 CHEMBL298272

 87 88  0  0  0  0  0  0  0  0999 V2000
    2.5117    0.4997    2.4184 C   0  0  0  0  0
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    3.1115    6.4231    3.2839 H   0  0  0  0  0
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    4.9282    9.3374   -0.2917 H   0  0  0  0  0
    8.9422    9.3437   -0.2674 H   0  0  0  0  0
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   11.4874    8.2743    0.5020 H   0  0  0  0  0
   10.8689   10.6847    0.7366 H   0  0  0  0  0
   10.6204   10.8165   -0.9973 H   0  0  0  0  0
   13.0477   10.3524   -1.3966 H   0  0  0  0  0
   13.3068   10.2260    0.3474 H   0  0  0  0  0
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   14.0522   14.5155    0.6186 H   0  0  0  0  0
   13.7743   14.6747   -1.1116 H   0  0  0  0  0
   15.8265   15.8136   -0.5686 H   0  0  0  0  0
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   18.4139   14.5576   -0.5722 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL298272

>  <PubChem CID>
10530762

>  <Formula>
C32H47N3O5

>  <Molecular Weight>
553.744000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)(CC2=CC=CC=C2)C(=O)NCCCCCCCCO

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(C)(CC2=CC=CC=C2)C(=O)NCCCCCCCCO

>  <InChI Std. ID>
InChI=1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,36H,5-8,15-16,21-24H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t27-,32?/m0/s1

>  <InChI Key>
AGUIGLQOXXRHOB-BSXJZHEVSA-N

