
 CHEMBL3105382

 62 63  0  0  0  0  0  0  0  0999 V2000
    2.5034    0.4066    2.3204 C   0  0  0  0  0
    2.3118    1.5931    1.3873 C   0  0  0  0  0
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    6.3578    3.7852    1.7307 C   0  0  0  0  0
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    8.6368    6.3181   -2.8189 N   0  0  0  0  0
    7.7054    6.1243   -1.9130 C   0  0  0  0  0
    2.1881    0.6772    3.3337 H   0  0  0  0  0
    3.5436    0.0799    2.3743 H   0  0  0  0  0
    1.8972   -0.4440    1.9949 H   0  0  0  0  0
    2.8029    2.4771    1.8095 H   0  0  0  0  0
    1.2393    1.8262    1.3708 H   0  0  0  0  0
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    2.7212    3.4452   -0.6746 H   0  0  0  0  0
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    4.6780    0.3136    0.4180 H   0  0  0  0  0
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    5.2801    0.0393   -3.9887 H   0  0  0  0  0
    6.4055   -2.8008   -7.3242 H   0  0  0  0  0
    7.5599   -4.0854   -6.9110 H   0  0  0  0  0
    7.8451   -2.4069   -6.3991 H   0  0  0  0  0
    6.7896   -4.2573   -3.2644 H   0  0  0  0  0
    8.0173   -3.1793   -3.9112 H   0  0  0  0  0
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    8.9205    8.8830   -0.7302 H   0  0  0  0  0
   10.0856    7.8789   -3.0283 H   0  0  0  0  0
    7.0146    5.2914   -1.9001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 43  1  0  0  0
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 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3105382

>  <PubChem CID>
73213253

>  <Formula>
C22H31N5O4

>  <Molecular Weight>
429.521000

>  <IUPAC Name>
tert-butyl N-[[(2S,3S)-2-[[3-(imidazol-1-ylmethyl)benzoyl]amino]-3-methylpentanoyl]amino]carbamate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C(C(=O)NNC(=O)OC(C)(C)C)NC(=O)C1=CC(=CC=C1)CN2C=CN=C2

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NNC(=O)OC(C)(C)C)NC(=O)C1=CC(=CC=C1)CN2C=CN=C2

>  <InChI Std. ID>
InChI=1S/C22H31N5O4/c1-6-15(2)18(20(29)25-26-21(30)31-22(3,4)5)24-19(28)17-9-7-8-16(12-17)13-27-11-10-23-14-27/h7-12,14-15,18H,6,13H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)/t15-,18-/m0/s1

>  <InChI Key>
DSBZXPLUAJWHLW-YJBOKZPZSA-N

