
 CHEMBL430576

 87 88  0  0  0  0  0  0  0  0999 V2000
    2.6713   -0.3610    1.8244 C   0  0  0  0  0
    3.4464    0.5108    2.8161 C   0  0  0  0  0
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    1.8416    0.1997    1.3779 H   0  0  0  0  0
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    5.7135    2.5815   -1.8649 H   0  0  0  0  0
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    8.8483    3.6617   -5.1266 H   0  0  0  0  0
   11.0690    3.5785   -4.0232 H   0  0  0  0  0
   11.2353    2.9946   -1.6193 H   0  0  0  0  0
    9.2070    2.4806   -0.3204 H   0  0  0  0  0
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    6.4932    8.6800   -1.7172 H   0  0  0  0  0
    5.4045    7.3144   -1.6934 H   0  0  0  0  0
    6.3606    8.9494    0.9653 H   0  0  0  0  0
    6.7706    7.5899    1.9553 H   0  0  0  0  0
    5.0841    5.9181    2.5694 H   0  0  0  0  0
    2.6788    5.5726    3.0048 H   0  0  0  0  0
    0.9940    7.0573    1.9513 H   0  0  0  0  0
    1.7223    8.8804    0.4371 H   0  0  0  0  0
    4.1174    9.2330   -0.0205 H   0  0  0  0  0
    7.8993    9.6148   -0.6053 H   0  0  0  0  0
   10.3940    9.8029   -0.9752 H   0  0  0  0  0
   10.5528    9.1524    0.6659 H   0  0  0  0  0
    9.0253   11.7121   -0.1050 H   0  0  0  0  0
   10.6553   11.6789    0.5679 H   0  0  0  0  0
    9.7914   10.6095    2.6514 H   0  0  0  0  0
    8.1546   10.6092    1.9919 H   0  0  0  0  0
    8.1903   13.0941    1.8345 H   0  0  0  0  0
    9.8382   13.1219    2.4652 H   0  0  0  0  0
    9.0451   12.0625    4.5923 H   0  0  0  0  0
    7.3958   12.0274    3.9631 H   0  0  0  0  0
    7.4152   14.5223    3.7587 H   0  0  0  0  0
    9.0710   14.5609    4.3670 H   0  0  0  0  0
    8.3221   13.5603    6.5175 H   0  0  0  0  0
    6.6584   13.4673    5.9193 H   0  0  0  0  0
    6.9290   15.4461    7.3604 H   0  0  0  0  0
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    8.3331   17.1002    6.6534 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL430576

>  <PubChem CID>
10460302

>  <Formula>
C32H47N3O5

>  <Molecular Weight>
553.744000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2S)-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-UCGGBYDDSA-N

