
 CHEMBL3361402

 89 90  0  0  0  0  0  0  0  0999 V2000
   12.2770    9.8438    6.5821 C   0  0  0  0  0
   12.3074    8.5401    5.7816 C   0  0  0  0  0
   13.2819    7.5533    6.4232 C   0  0  0  0  0
   10.9146    7.8906    5.6306 C   0  0  0  0  0
    9.8631    8.7490    4.9037 C   0  0  0  0  0
   10.4541    9.4097    3.6426 C   0  0  0  0  0
   10.7242   10.6065    3.5848 O   0  0  0  0  0
   10.8148    8.5161    2.6500 N   0  0  0  0  0
   11.2824    8.9617    1.3421 C   0  0  0  0  0
   10.1527    9.4160    0.4108 C   0  0  0  0  0
    9.4500   10.7314    0.7536 C   0  0  0  0  0
    7.9001   10.4165    1.6697 S   0  0  0  0  0
    7.5697   12.0924    2.2605 C   0  0  0  0  0
   12.5003    9.8992    1.2940 C   0  0  0  0  0
   12.8449   10.5609    0.3251 O   0  0  0  0  0
   13.2906    9.8408    2.3836 O   0  0  0  0  0
    8.7062    7.9279    4.5228 N   0  0  0  0  0
    7.4300    8.4447    4.5515 C   0  0  0  0  0
    7.1487    9.5201    5.0795 O   0  0  0  0  0
    6.3405    7.5108    4.0118 C   0  0  0  0  0
    6.5198    7.0387    2.6442 N   0  0  0  0  0
    7.1230    5.8446    2.3245 C   0  0  0  0  0
    7.8986    5.3103    3.1204 O   0  0  0  0  0
    6.7711    5.2602    0.9218 C   0  0  0  0  0
    7.4978    5.9755   -0.2421 C   0  0  0  0  0
    6.9783    7.2932   -0.7825 C   0  0  0  0  0
    7.8353    8.0383   -1.6130 C   0  0  0  0  0
    7.4812    9.3083   -2.0747 C   0  0  0  0  0
    6.2418    9.8419   -1.7456 C   0  0  0  0  0
    5.3446    9.0832   -0.9972 C   0  0  0  0  0
    5.6986    7.8085   -0.5391 C   0  0  0  0  0
    6.9980    3.7781    0.8242 N   0  0  0  0  0
    8.3412    3.2659    1.0854 C   0  0  0  0  0
    5.8880    2.9467    0.7393 C   0  0  0  0  0
    4.7418    3.3896    0.8970 O   0  0  0  0  0
    6.0717    1.4546    0.3167 C   0  0  0  0  0
    6.1246    0.5350    1.5558 C   0  0  0  0  0
    6.4471   -0.9247    1.2764 C   0  0  0  0  0
    7.6113   -1.5161    1.7904 C   0  0  0  0  0
    7.8905   -2.8671    1.5582 C   0  0  0  0  0
    7.0163   -3.6499    0.8081 C   0  0  0  0  0
    5.8500   -3.0786    0.2988 C   0  0  0  0  0
    5.5666   -1.7326    0.5401 C   0  0  0  0  0
    4.9328    1.1248   -0.5853 N   0  0  0  0  0
   11.6141   10.5837    6.1283 H   0  0  0  0  0
   13.2753   10.2878    6.6201 H   0  0  0  0  0
   11.9415    9.6710    7.6074 H   0  0  0  0  0
   12.7061    8.7646    4.7873 H   0  0  0  0  0
   12.9708    7.2885    7.4408 H   0  0  0  0  0
   14.2880    7.9816    6.4755 H   0  0  0  0  0
   13.3447    6.6318    5.8354 H   0  0  0  0  0
   10.5219    7.6251    6.6203 H   0  0  0  0  0
   11.0341    6.9407    5.0941 H   0  0  0  0  0
    9.5218    9.5561    5.5634 H   0  0  0  0  0
   10.4242    7.5872    2.7163 H   0  0  0  0  0
   11.6742    8.0331    0.9039 H   0  0  0  0  0
    9.4345    8.5957    0.3500 H   0  0  0  0  0
   10.5789    9.5271   -0.5939 H   0  0  0  0  0
    9.1633   11.2363   -0.1740 H   0  0  0  0  0
   10.1067   11.4082    1.3041 H   0  0  0  0  0
    6.9029   12.0404    3.1274 H   0  0  0  0  0
    7.0764   12.6709    1.4771 H   0  0  0  0  0
    8.4907   12.5971    2.5666 H   0  0  0  0  0
   13.9756   10.5170    2.2210 H   0  0  0  0  0
    8.8233    7.0114    4.0994 H   0  0  0  0  0
    5.3896    8.0523    4.0280 H   0  0  0  0  0
    6.2596    6.6525    4.6858 H   0  0  0  0  0
    6.1843    7.6541    1.9116 H   0  0  0  0  0
    5.6966    5.4181    0.8018 H   0  0  0  0  0
    7.5263    5.2961   -1.1062 H   0  0  0  0  0
    8.5402    6.1364    0.0651 H   0  0  0  0  0
    8.8184    7.6486   -1.8723 H   0  0  0  0  0
    8.1834    9.8871   -2.6666 H   0  0  0  0  0
    5.9748   10.8406   -2.0684 H   0  0  0  0  0
    4.3656    9.4910   -0.7589 H   0  0  0  0  0
    4.9505    7.2518    0.0202 H   0  0  0  0  0
    8.4107    2.9986    2.1428 H   0  0  0  0  0
    9.0951    4.0183    0.8431 H   0  0  0  0  0
    8.5506    2.3741    0.4946 H   0  0  0  0  0
    6.9765    1.3388   -0.2872 H   0  0  0  0  0
    5.1729    0.5758    2.1005 H   0  0  0  0  0
    6.8699    0.9316    2.2564 H   0  0  0  0  0
    8.3106   -0.9318    2.3883 H   0  0  0  0  0
    8.7915   -3.3152    1.9670 H   0  0  0  0  0
    7.2305   -4.6966    0.6254 H   0  0  0  0  0
    5.1573   -3.6812   -0.2845 H   0  0  0  0  0
    4.6428   -1.3199    0.1419 H   0  0  0  0  0
    4.9464    1.7782   -1.3680 H   0  0  0  0  0
    4.0763    1.3694   -0.0763 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 63  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 64  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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 29 30  1  0  0  0
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 32 34  1  0  0  0
 32 33  1  0  0  0
 33 77  1  0  0  0
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 34 36  1  0  0  0
 34 35  2  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
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 37 38  1  0  0  0
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 37 82  1  0  0  0
 38 39  2  0  0  0
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 39 40  1  0  0  0
 39 83  1  0  0  0
 40 41  2  0  0  0
 40 84  1  0  0  0
 41 42  1  0  0  0
 41 85  1  0  0  0
 42 43  2  0  0  0
 42 86  1  0  0  0
 43 87  1  0  0  0
 44 88  1  0  0  0
 44 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3361402

>  <PubChem CID>
118724962

>  <Formula>
C32H45N5O6S

>  <Molecular Weight>
627.801000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C32H45N5O6S/c1-21(2)17-26(29(39)36-25(32(42)43)15-16-44-4)35-28(38)20-34-30(40)27(19-23-13-9-6-10-14-23)37(3)31(41)24(33)18-22-11-7-5-8-12-22/h5-14,21,24-27H,15-20,33H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)/t24-,25-,26-,27-/m0/s1

>  <InChI Key>
BOIXLFMIFWLQEH-FWEHEUNISA-N

