
 CHEMBL296014

 87 88  0  0  0  0  0  0  0  0999 V2000
    8.3132    0.1239   -4.2871 C   0  0  0  0  0
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    6.9045    1.2305    0.9299 H   0  0  0  0  0
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    5.7054    4.0686    5.3646 H   0  0  0  0  0
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    5.7469    7.4321   -1.8203 H   0  0  0  0  0
    7.1094    8.7501    0.9413 H   0  0  0  0  0
    7.2141    7.2448    1.7841 H   0  0  0  0  0
    5.1882    5.7624    1.9923 H   0  0  0  0  0
    2.7290    5.6762    2.0374 H   0  0  0  0  0
    1.3909    7.5274    1.0632 H   0  0  0  0  0
    2.5359    9.4852    0.0598 H   0  0  0  0  0
    4.9965    9.5899    0.0026 H   0  0  0  0  0
    8.7039    9.3078   -0.3290 H   0  0  0  0  0
   10.7454    9.9131   -1.1601 H   0  0  0  0  0
   11.1655    8.2164   -1.4390 H   0  0  0  0  0
   11.5439    7.9251    1.0440 H   0  0  0  0  0
   11.0931    9.6025    1.2996 H   0  0  0  0  0
   13.4979    9.4479    1.3503 H   0  0  0  0  0
   13.0307   10.3635   -0.0791 H   0  0  0  0  0
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   13.7752    7.3869   -0.0692 H   0  0  0  0  0
   15.7480    8.8613    0.3547 H   0  0  0  0  0
   15.3058    9.8533   -1.0379 H   0  0  0  0  0
   15.5888    7.8629   -2.5433 H   0  0  0  0  0
   15.9895    6.8670   -1.1487 H   0  0  0  0  0
   18.0392    7.4661   -2.2681 H   0  0  0  0  0
   18.0176    8.2534   -0.7089 H   0  0  0  0  0
   17.3865   10.4263   -1.7859 H   0  0  0  0  0
   17.2789    9.6162   -3.3609 H   0  0  0  0  0
   19.5852    9.7742   -1.7063 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL296014

>  <PubChem CID>
44291015

>  <Formula>
C32H47N3O5

>  <Molecular Weight>
553.744000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2R)-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>
C[C@@](CC1=CC=CC=C1)(C(=O)NCCCCCCCCO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <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-QVWWMRLHSA-N

