
 CHEMBL436451

 77 80  0  0  0  0  0  0  0  0999 V2000
    1.8562    1.6797    2.1377 C   0  0  0  0  0
    3.1817    1.1729    1.5561 C   0  0  0  0  0
    3.3175   -0.3201    1.8508 C   0  0  0  0  0
    3.2338    1.4953    0.0500 C   0  0  0  0  0
    4.5566    1.1882   -0.6908 C   0  0  0  0  0
    4.4240    1.6215   -2.1797 C   0  0  0  0  0
    3.4206    2.2269   -2.5664 O   0  0  0  0  0
    5.4936    1.3872   -3.0471 N   0  0  0  0  0
    6.4188    0.2619   -2.8766 C   0  0  0  0  0
    6.0230   -0.9413   -3.7750 C   0  0  0  0  0
    5.1069   -0.5776   -4.8605 N   0  0  0  0  0
    4.9036    0.6878   -5.3401 C   0  0  0  0  0
    4.4581    0.8340   -6.4765 O   0  0  0  0  0
    5.3505    1.8631   -4.4513 C   0  0  0  0  0
    6.6348    2.5010   -4.9778 C   0  0  0  0  0
    6.4905    3.0322   -6.3745 C   0  0  0  0  0
    7.3154    2.8959   -7.2643 O   0  0  0  0  0
    5.3871    3.7712   -6.5671 O   0  0  0  0  0
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    6.9920   -2.9379   -5.0305 C   0  0  0  0  0
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    5.6645    1.9496   -0.1149 N   0  0  0  0  0
    6.5191    1.4470    0.8426 C   0  0  0  0  0
    6.5245    0.2723    1.1914 O   0  0  0  0  0
    7.5143    2.4929    1.3878 C   0  0  0  0  0
    7.7462    2.2561    2.8942 C   0  0  0  0  0
    8.7059    3.2351    3.5107 C   0  0  0  0  0
    8.5954    4.6133    3.5055 C   0  0  0  0  0
    9.6962    5.1379    4.1276 N   0  0  0  0  0
   10.5221    4.1291    4.5624 C   0  0  0  0  0
   11.7472    4.1966    5.2371 C   0  0  0  0  0
   12.3671    2.9914    5.5780 C   0  0  0  0  0
   11.7820    1.7696    5.2570 C   0  0  0  0  0
   10.5620    1.7205    4.5723 C   0  0  0  0  0
    9.9170    2.9220    4.2111 C   0  0  0  0  0
    8.7507    2.4087    0.5744 N   0  0  0  0  0
    1.0019    1.1618    1.6876 H   0  0  0  0  0
    1.7331    2.7530    1.9568 H   0  0  0  0  0
    1.8180    1.5179    3.2201 H   0  0  0  0  0
    3.9893    1.7083    2.0686 H   0  0  0  0  0
    2.4902   -0.8884    1.4135 H   0  0  0  0  0
    3.3125   -0.4967    2.9322 H   0  0  0  0  0
    4.2488   -0.7335    1.4590 H   0  0  0  0  0
    3.0122    2.5656   -0.0696 H   0  0  0  0  0
    2.4180    0.9595   -0.4545 H   0  0  0  0  0
    4.7544    0.1140   -0.6410 H   0  0  0  0  0
    6.4828   -0.0695   -1.8387 H   0  0  0  0  0
    7.4195    0.6283   -3.1303 H   0  0  0  0  0
    5.4651   -1.6612   -3.1627 H   0  0  0  0  0
    4.7719   -1.3138   -5.4725 H   0  0  0  0  0
    4.5420    2.6013   -4.4957 H   0  0  0  0  0
    7.4538    1.7744   -5.0008 H   0  0  0  0  0
    6.9472    3.3286   -4.3304 H   0  0  0  0  0
    5.3928    3.9735   -7.5269 H   0  0  0  0  0
    8.0173   -1.7926   -3.5482 H   0  0  0  0  0
    7.7812   -0.9507   -5.0693 H   0  0  0  0  0
    7.2679   -4.1275   -3.2409 H   0  0  0  0  0
    6.7107   -6.2658   -4.3364 H   0  0  0  0  0
    6.0945   -6.3197   -6.7376 H   0  0  0  0  0
    6.0607   -4.2191   -8.0557 H   0  0  0  0  0
    6.6394   -2.0726   -6.9899 H   0  0  0  0  0
    5.8144    2.8945   -0.4509 H   0  0  0  0  0
    7.0861    3.4926    1.2450 H   0  0  0  0  0
    8.1011    1.2317    3.0620 H   0  0  0  0  0
    6.7866    2.3311    3.4235 H   0  0  0  0  0
    7.8357    5.2677    3.0989 H   0  0  0  0  0
    9.8816    6.1233    4.2548 H   0  0  0  0  0
   12.2039    5.1473    5.4927 H   0  0  0  0  0
   13.3181    3.0094    6.1055 H   0  0  0  0  0
   12.2757    0.8430    5.5398 H   0  0  0  0  0
   10.1177    0.7595    4.3310 H   0  0  0  0  0
    9.4270    3.0676    0.9691 H   0  0  0  0  0
    9.1685    1.4903    0.7439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 45  1  0  0  0
  3 46  1  0  0  0
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  4  5  1  0  0  0
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  5 26  1  0  0  0
  5  6  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
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 21 22  1  0  0  0
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 32 33  1  0  0  0
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 34 35  2  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 36 37  2  0  0  0
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 37 38  1  0  0  0
 37 74  1  0  0  0
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 40 76  1  0  0  0
 40 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL436451

>  <PubChem CID>
44382619

>  <Formula>
C30H37N5O5

>  <Molecular Weight>
547.656000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <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)N

>  <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)N

>  <InChI Std. ID>
InChI=1S/C30H37N5O5/c1-18(2)12-25(34-28(38)23(31)14-20-16-32-24-11-7-6-10-22(20)24)30(40)35-17-21(13-19-8-4-3-5-9-19)33-29(39)26(35)15-27(36)37/h3-11,16,18,21,23,25-26,32H,12-15,17,31H2,1-2H3,(H,33,39)(H,34,38)(H,36,37)/t21-,23-,25-,26-/m0/s1

>  <InChI Key>
LEADELFIIAEUSL-WVADOKLZSA-N

