
 CHEMBL134820

 96 96  0  0  0  0  0  0  0  0999 V2000
    0.2456    1.8487   -1.2676 C   0  0  0  0  0
    1.6479    1.2499   -1.4508 C   0  0  0  0  0
    1.7584    0.7068   -2.8758 C   0  0  0  0  0
    2.7007    2.3252   -1.1017 C   0  0  0  0  0
    4.1762    1.8783   -1.0310 C   0  0  0  0  0
    4.7468    1.5215   -2.4224 C   0  0  0  0  0
    4.4114    2.1021   -3.4517 O   0  0  0  0  0
    5.7125    0.5346   -2.4001 N   0  0  0  0  0
    6.3428    0.0476   -3.6279 C   0  0  0  0  0
    7.3390    1.0636   -4.2131 C   0  0  0  0  0
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    6.1833   -2.3750   -3.2296 N   0  0  0  0  0
    6.6824   -3.7136   -2.9097 C   0  0  0  0  0
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    6.7057    4.1806    2.0006 C   0  0  0  0  0
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    8.2684    6.4002   -0.5421 O   0  0  0  0  0
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   10.9449    6.5060   -1.2844 C   0  0  0  0  0
   12.2707    6.2935   -1.7701 O   0  0  0  0  0
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    0.0900    2.1718   -0.2332 H   0  0  0  0  0
   -0.5310    1.1139   -1.5063 H   0  0  0  0  0
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    2.6027    3.1653   -1.8030 H   0  0  0  0  0
    4.2837    1.0190   -0.3583 H   0  0  0  0  0
    6.2524    0.4602   -1.5344 H   0  0  0  0  0
    5.5371   -0.1354   -4.3483 H   0  0  0  0  0
    8.1013    1.2946   -3.4566 H   0  0  0  0  0
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    8.5977   -0.3274   -5.3114 H   0  0  0  0  0
    6.4416    1.1810   -6.8712 H   0  0  0  0  0
    6.3892   -0.5265   -6.3918 H   0  0  0  0  0
    7.5917    0.0181   -7.5547 H   0  0  0  0  0
    8.5778    2.5906   -6.2042 H   0  0  0  0  0
    9.6082    1.2943   -6.8396 H   0  0  0  0  0
    9.7960    1.8270   -5.1645 H   0  0  0  0  0
    5.1843   -2.2072   -3.1769 H   0  0  0  0  0
    7.5652   -3.9014   -3.5340 H   0  0  0  0  0
    6.1822   -3.6978   -0.7926 H   0  0  0  0  0
    7.7604   -3.0320   -1.1692 H   0  0  0  0  0
    8.5412   -5.3756   -1.8166 H   0  0  0  0  0
    6.9886   -5.9937   -1.2542 H   0  0  0  0  0
    8.5572   -6.2788    0.5653 H   0  0  0  0  0
    7.4387   -5.0138    1.0226 H   0  0  0  0  0
   10.3994   -6.4537   -0.4839 H   0  0  0  0  0
   11.8634   -5.6819   -0.6969 H   0  0  0  0  0
   11.1333   -2.8713    0.8764 H   0  0  0  0  0
   12.2794   -4.0713    1.0464 H   0  0  0  0  0
    6.2776   -4.8209   -5.2626 H   0  0  0  0  0
    4.8413   -5.7389   -4.8994 H   0  0  0  0  0
    4.6180    3.9304   -0.6702 H   0  0  0  0  0
    6.3931    5.0112    0.0185 H   0  0  0  0  0
    7.0954    3.2498    2.4351 H   0  0  0  0  0
    5.6332    4.1842    2.2370 H   0  0  0  0  0
    6.0514    6.8493    1.8011 H   0  0  0  0  0
    7.1652    8.7620    2.8784 H   0  0  0  0  0
    9.1055    8.3999    4.3798 H   0  0  0  0  0
    9.9216    6.0982    4.8146 H   0  0  0  0  0
    8.8198    4.1667    3.7493 H   0  0  0  0  0
    8.8490    3.3367    0.1307 H   0  0  0  0  0
   10.6609    4.3654   -1.1054 H   0  0  0  0  0
   10.9445    7.3934   -0.6400 H   0  0  0  0  0
   10.3116    6.7212   -2.1521 H   0  0  0  0  0
   12.5860    7.1486   -2.1077 H   0  0  0  0  0
   10.5940    4.3964    1.3290 H   0  0  0  0  0
   10.8727    5.9931    1.3386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL134820

>  <PubChem CID>
10439062

>  <Formula>
C30H51N9O6

>  <Molecular Weight>
633.795000

>  <IUPAC Name>
(2S)-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C30H51N9O6/c1-17(2)13-22(27(43)36-21(25(32)41)11-8-12-35-30(33)34)38-28(44)23(14-18(3)4)39-29(45)24(37-26(42)20(31)16-40)15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-24,40H,8,11-16,31H2,1-4H3,(H2,32,41)(H,36,43)(H,37,42)(H,38,44)(H,39,45)(H4,33,34,35)/t20-,21-,22+,23-,24-/m0/s1

>  <InChI Key>
CDBPTZOOUNAWQA-LKTXNROYSA-N

