
 CHEMBL106101

 79 81  0  0  0  0  0  0  0  0999 V2000
    2.5609   -0.3463    3.7099 C   0  0  0  0  0
    2.6078   -0.3886    2.1790 C   0  0  0  0  0
    1.2288   -0.7808    1.6475 C   0  0  0  0  0
    3.1106    0.9722    1.6452 C   0  0  0  0  0
    3.4085    1.0082    0.1402 C   0  0  0  0  0
    2.1515    1.0162   -0.7427 C   0  0  0  0  0
    1.1323    1.6440   -0.4754 O   0  0  0  0  0
    2.2787    0.3922   -1.9514 N   0  0  0  0  0
    4.1829    2.2053   -0.2147 N   0  0  0  0  0
    3.6342    3.5271   -0.2237 C   0  0  0  0  0
    4.7318    4.3712   -0.6155 N   0  0  0  0  0
    5.8771    3.5914   -1.1179 C   0  0  0  0  0
    5.4934    2.1865   -0.6363 C   0  0  0  0  0
    6.1977    1.1904   -0.6785 O   0  0  0  0  0
    5.9632    3.6046   -2.6518 C   0  0  0  0  0
    7.0681    2.7507   -3.2265 C   0  0  0  0  0
    8.4137    3.0030   -2.9274 C   0  0  0  0  0
    9.4188    2.1909   -3.4582 C   0  0  0  0  0
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    3.6440    6.2388    0.1049 O   0  0  0  0  0
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    2.3981   14.4020   -2.7973 C   0  0  0  0  0
    1.2442   15.0595   -3.5206 C   0  0  0  0  0
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    0.3517   16.2064   -5.4652 C   0  0  0  0  0
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    2.6788   12.3908   -4.3022 N   0  0  0  0  0
    3.5561   -0.1555    4.1246 H   0  0  0  0  0
    2.2095   -1.3001    4.1180 H   0  0  0  0  0
    1.8875    0.4423    4.0631 H   0  0  0  0  0
    3.3212   -1.1706    1.8890 H   0  0  0  0  0
    0.5087    0.0353    1.7689 H   0  0  0  0  0
    0.8361   -1.6546    2.1787 H   0  0  0  0  0
    1.2731   -1.0535    0.5896 H   0  0  0  0  0
    4.0433    1.2134    2.1749 H   0  0  0  0  0
    2.3961    1.7600    1.9137 H   0  0  0  0  0
    4.0082    0.1261   -0.1169 H   0  0  0  0  0
    3.1224   -0.0854   -2.2389 H   0  0  0  0  0
    1.4844    0.4078   -2.5782 H   0  0  0  0  0
    3.2562    3.7982    0.7659 H   0  0  0  0  0
    2.8473    3.6144   -0.9783 H   0  0  0  0  0
    6.7900    3.9298   -0.6198 H   0  0  0  0  0
    6.1137    4.6204   -3.0270 H   0  0  0  0  0
    4.9990    3.2852   -3.0698 H   0  0  0  0  0
    8.6966    3.8260   -2.2767 H   0  0  0  0  0
   10.4602    2.3846   -3.2137 H   0  0  0  0  0
    9.8727    0.4950   -4.7065 H   0  0  0  0  0
    7.4988    0.0476   -5.2641 H   0  0  0  0  0
    5.7157    1.4670   -4.3316 H   0  0  0  0  0
    5.9389    6.4227   -2.0261 H   0  0  0  0  0
    6.6915    6.3434   -0.4053 H   0  0  0  0  0
    5.6643    8.3991    0.1596 H   0  0  0  0  0
    5.6451   10.7068   -1.5251 H   0  0  0  0  0
    4.4377   10.3435   -0.2667 H   0  0  0  0  0
    3.3016   10.4743   -2.9419 H   0  0  0  0  0
    1.4656   12.4505   -2.5883 H   0  0  0  0  0
    3.3456   14.8293   -3.1529 H   0  0  0  0  0
    2.3381   14.6899   -1.7385 H   0  0  0  0  0
   -0.1715   14.7527   -1.9093 H   0  0  0  0  0
   -2.0431   15.8432   -3.0706 H   0  0  0  0  0
    0.4887   16.6213   -6.4598 H   0  0  0  0  0
    2.3843   15.5395   -5.3006 H   0  0  0  0  0
   -2.6846   16.9268   -4.9520 H   0  0  0  0  0
    3.5357   12.8287   -4.6436 H   0  0  0  0  0
    1.9342   12.7542   -4.9009 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  9  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL106101

>  <PubChem CID>
44337393

>  <Formula>
C29H38N6O6

>  <Molecular Weight>
566.659000

>  <IUPAC Name>
(2S)-2-[(4S)-3-[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]-4-benzyl-5-oxoimidazolidin-1-yl]-4-methylpentanamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)N)N1CN(C(C1=O)CC2=CC=CC=C2)C(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N)N1CN([C@H](C1=O)CC2=CC=CC=C2)C(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C29H38N6O6/c1-18(2)12-23(27(31)39)35-17-34(24(29(35)41)14-19-6-4-3-5-7-19)26(38)16-32-25(37)15-33-28(40)22(30)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,36H,12-17,30H2,1-2H3,(H2,31,39)(H,32,37)(H,33,40)/t22-,23-,24-/m0/s1

>  <InChI Key>
DCKGMGBQOKQQDP-HJOGWXRNSA-N

