
 CHEMBL170026

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.0417    3.3190    0.4168 C   0  0  0  0  0
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    5.2380   -2.8893    2.2354 H   0  0  0  0  0
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    9.3655   -0.8871   -6.4948 H   0  0  0  0  0
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   11.7111   -4.4522   -3.9553 H   0  0  0  0  0
    9.3071   -4.0649   -3.5690 H   0  0  0  0  0
    5.6704    2.8345   -1.0496 H   0  0  0  0  0
    6.6896    4.0181    0.9342 H   0  0  0  0  0
    7.4650    1.8317    2.9554 H   0  0  0  0  0
    6.3651    3.1611    3.2388 H   0  0  0  0  0
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   11.4893    4.8931   -0.1609 H   0  0  0  0  0
   12.7259    4.6195   -1.4003 H   0  0  0  0  0
   12.3613    3.3701   -0.1912 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL170026

>  <PubChem CID>
44382576

>  <Formula>
C35H45N5O7

>  <Molecular Weight>
647.773000

>  <IUPAC Name>
2-[(2S,5S)-5-benzyl-1-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-3-oxopiperazin-2-yl]acetic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CC(NC(=O)C1CC(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1C[C@@H](NC(=O)[C@@H]1CC(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C35H45N5O7/c1-21(2)15-28(33(45)40-20-24(16-22-11-7-6-8-12-22)37-32(44)29(40)18-30(41)42)38-31(43)27(39-34(46)47-35(3,4)5)17-23-19-36-26-14-10-9-13-25(23)26/h6-14,19,21,24,27-29,36H,15-18,20H2,1-5H3,(H,37,44)(H,38,43)(H,39,46)(H,41,42)/t24-,27-,28-,29-/m0/s1

>  <InChI Key>
QKEXHCTVRMIPST-JSRHHAARSA-N

