
 CHEMBL3736489

 81 82  0  0  0  0  0  0  0  0999 V2000
   14.3916    7.0771   -2.9689 C   0  0  0  0  0
   13.4615    5.8699   -2.8427 C   0  0  0  0  0
   13.6172    5.2394   -1.4564 C   0  0  0  0  0
   12.0072    6.2738   -3.1464 C   0  0  0  0  0
   11.0398    5.1144   -3.0863 C   0  0  0  0  0
   10.0562    5.0713   -2.0933 C   0  0  0  0  0
    9.1886    3.9807   -1.9998 C   0  0  0  0  0
    9.2709    2.9118   -2.9053 C   0  0  0  0  0
   10.2444    2.9724   -3.9145 C   0  0  0  0  0
   11.1223    4.0572   -3.9998 C   0  0  0  0  0
    8.2791    1.7622   -2.7886 C   0  0  0  0  0
    7.5814    1.4614   -4.1166 C   0  0  0  0  0
    8.8063    0.4607   -2.1721 C   0  0  0  0  0
    8.0471   -0.2842   -1.5480 O   0  0  0  0  0
   10.1054    0.0975   -2.4263 N   0  0  0  0  0
   10.6713   -1.1511   -1.9052 C   0  0  0  0  0
   10.2553   -2.3450   -2.7998 C   0  0  0  0  0
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    9.9918   -4.1001   -0.9566 C   0  0  0  0  0
   10.2956   -4.8148   -3.3335 C   0  0  0  0  0
   12.1694   -1.0008   -1.8408 C   0  0  0  0  0
   12.9600   -0.1110   -2.4254 N   0  0  0  0  0
   14.2383   -0.5211   -2.0592 C   0  0  0  0  0
   14.1441   -1.6243   -1.2432 C   0  0  0  0  0
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   16.5827   -0.4190   -2.2729 O   0  0  0  0  0
   15.3385    1.3135   -3.1020 N   0  0  0  0  0
   16.5094    2.1054   -3.4824 C   0  0  0  0  0
   16.0971    3.2005   -4.4664 C   0  0  0  0  0
   17.2712    4.0108   -5.0275 C   0  0  0  0  0
   16.8171    5.0360   -6.0685 C   0  0  0  0  0
   16.2927    4.3350   -7.2319 N   0  0  0  0  0
   16.8318    4.4520   -8.3816 C   0  0  0  0  0
   17.9090    5.1558   -8.7903 N   0  0  0  0  0
   16.2960    3.7949   -9.4330 N   0  0  0  0  0
   17.1377    2.7084   -2.2223 C   0  0  0  0  0
   16.5503    3.0903   -1.2215 O   0  0  0  0  0
   18.4798    2.8310   -2.3088 O   0  0  0  0  0
   14.3245    7.5192   -3.9680 H   0  0  0  0  0
   15.4338    6.7810   -2.8062 H   0  0  0  0  0
   14.1412    7.8505   -2.2347 H   0  0  0  0  0
   13.7741    5.1341   -3.5888 H   0  0  0  0  0
   13.2279    5.8990   -0.6738 H   0  0  0  0  0
   14.6704    5.0406   -1.2367 H   0  0  0  0  0
   13.0881    4.2830   -1.3919 H   0  0  0  0  0
   11.9467    6.7151   -4.1501 H   0  0  0  0  0
   11.6910    7.0630   -2.4522 H   0  0  0  0  0
    9.9610    5.8853   -1.3782 H   0  0  0  0  0
    8.4339    3.9844   -1.2149 H   0  0  0  0  0
   10.3361    2.1758   -4.6501 H   0  0  0  0  0
   11.8741    4.0702   -4.7868 H   0  0  0  0  0
    7.4907    2.0951   -2.0971 H   0  0  0  0  0
    8.2753    1.0785   -4.8720 H   0  0  0  0  0
    7.1037    2.3628   -4.5180 H   0  0  0  0  0
    6.8022    0.7036   -3.9801 H   0  0  0  0  0
   10.7647    0.7812   -2.7793 H   0  0  0  0  0
   10.2847   -1.2842   -0.8890 H   0  0  0  0  0
   10.6820   -2.2001   -3.8020 H   0  0  0  0  0
    9.1654   -2.3288   -2.9378 H   0  0  0  0  0
   11.7390   -3.8010   -2.1600 H   0  0  0  0  0
    8.9003   -4.0462   -1.0287 H   0  0  0  0  0
   10.3161   -3.4262   -0.1588 H   0  0  0  0  0
   10.2574   -5.1174   -0.6474 H   0  0  0  0  0
    9.2154   -4.8633   -3.5029 H   0  0  0  0  0
   10.6323   -5.8046   -3.0060 H   0  0  0  0  0
   10.7839   -4.6011   -4.2905 H   0  0  0  0  0
   14.8607   -2.2599   -0.7441 H   0  0  0  0  0
   14.4249    1.7494   -3.0267 H   0  0  0  0  0
   17.2342    1.4209   -3.9401 H   0  0  0  0  0
   15.4075    3.8874   -3.9698 H   0  0  0  0  0
   15.5380    2.7396   -5.2901 H   0  0  0  0  0
   18.0128    3.3348   -5.4691 H   0  0  0  0  0
   17.7649    4.5536   -4.2134 H   0  0  0  0  0
   17.6497    5.7079   -6.2956 H   0  0  0  0  0
   16.0230    5.6655   -5.6502 H   0  0  0  0  0
   18.5294    5.4557   -8.0509 H   0  0  0  0  0
   18.4253    4.6764   -9.5190 H   0  0  0  0  0
   15.4062    3.3862   -9.1629 H   0  0  0  0  0
   16.1805    4.3922  -10.2424 H   0  0  0  0  0
   18.7432    3.1792   -1.4318 H   0  0  0  0  0
  1  2  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3736489

>  <PubChem CID>
127034743

>  <Formula>
C28H42N6O5

>  <Molecular Weight>
542.681000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-3-methyl-1-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC(CC(C)C)C2=NC(=CO2)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)N[C@@H](CC(C)C)C2=NC(=CO2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H42N6O5/c1-16(2)13-19-8-10-20(11-9-19)18(5)24(35)33-22(14-17(3)4)26-34-23(15-39-26)25(36)32-21(27(37)38)7-6-12-31-28(29)30/h8-11,15-18,21-22H,6-7,12-14H2,1-5H3,(H,32,36)(H,33,35)(H,37,38)(H4,29,30,31)/t18?,21-,22-/m0/s1

>  <InChI Key>
FCUFGTKWVJJAOR-VRJTXETASA-N

