
 CHEMBL1766927

113114  0  0  0  0  0  0  0  0999 V2000
   12.0922    1.4768    9.1228 C   0  0  0  0  0
   11.0630    2.5958    9.2329 C   0  0  0  0  0
   10.0874    2.7090    8.0357 C   0  0  0  0  0
    8.7810    3.3405    8.5570 C   0  0  0  0  0
   10.6096    3.5470    6.8330 C   0  0  0  0  0
   12.0183    3.1146    6.3745 C   0  0  0  0  0
   13.0342    3.6094    6.8593 O   0  0  0  0  0
   12.0471    1.9878    5.5754 N   0  0  0  0  0
   13.3095    1.3798    5.1518 C   0  0  0  0  0
   13.3436   -0.0772    5.6005 C   0  0  0  0  0
   13.4924    1.5748    3.6445 C   0  0  0  0  0
   13.4227    2.6419    3.0476 O   0  0  0  0  0
   13.7082    0.4387    2.9551 O   0  0  0  0  0
    9.6719    3.4282    5.7029 N   0  0  0  0  0
    9.6071    4.3982    4.7235 C   0  0  0  0  0
   10.2652    5.4360    4.7649 O   0  0  0  0  0
    8.5645    4.1311    3.6209 C   0  0  0  0  0
    7.1943    4.5810    4.1484 C   0  0  0  0  0
    6.0592    4.3554    3.1777 C   0  0  0  0  0
    5.5913    5.4088    2.3786 C   0  0  0  0  0
    4.5375    5.2058    1.4869 C   0  0  0  0  0
    3.9503    3.9511    1.3893 C   0  0  0  0  0
    4.4018    2.8913    2.1685 C   0  0  0  0  0
    5.4587    3.0936    3.0601 C   0  0  0  0  0
    2.9219    3.7984    0.5072 O   0  0  0  0  0
    8.9760    4.8731    2.4311 N   0  0  0  0  0
    9.9260    4.3187    1.5922 C   0  0  0  0  0
   10.3823    3.1931    1.7727 O   0  0  0  0  0
   10.3342    5.2349    0.4182 C   0  0  0  0  0
   11.2699    6.3443    0.9065 C   0  0  0  0  0
   12.6447    5.6937    0.7994 C   0  0  0  0  0
   12.5383    4.8665   -0.4734 C   0  0  0  0  0
   11.1258    4.5474   -0.6048 N   0  0  0  0  0
   10.6961    3.6598   -1.5667 C   0  0  0  0  0
   11.4788    3.2020   -2.4100 O   0  0  0  0  0
    9.2003    3.2555   -1.6046 C   0  0  0  0  0
    8.3190    4.2576   -2.3623 C   0  0  0  0  0
    8.6606    4.5000   -3.8391 C   0  0  0  0  0
    7.7433    5.5915   -4.4056 C   0  0  0  0  0
    8.0421    5.8042   -5.8188 N   0  0  0  0  0
    7.6869    6.9126   -6.3516 C   0  0  0  0  0
    7.0538    7.9783   -5.8110 N   0  0  0  0  0
    7.9395    7.1506   -7.6567 N   0  0  0  0  0
    9.1198    1.9110   -2.1819 N   0  0  0  0  0
    9.2925    0.8137   -1.3412 C   0  0  0  0  0
    9.2171    0.8985   -0.1208 O   0  0  0  0  0
    9.5059   -0.5169   -2.1013 C   0  0  0  0  0
   10.3755   -1.5365   -1.3440 C   0  0  0  0  0
    9.9213   -2.0642    0.0264 C   0  0  0  0  0
    8.5608   -2.7555    0.0384 C   0  0  0  0  0
    8.3484   -3.3529    1.3568 N   0  0  0  0  0
    7.8515   -4.5206    1.4787 C   0  0  0  0  0
    7.4791   -5.4332    0.5552 N   0  0  0  0  0
    7.5943   -5.0040    2.7144 N   0  0  0  0  0
    8.1991   -1.0651   -2.5053 N   0  0  0  0  0
   12.6039    1.3491   10.0828 H   0  0  0  0  0
   12.8663    1.6854    8.3850 H   0  0  0  0  0
   11.6187    0.5243    8.8662 H   0  0  0  0  0
   11.5677    3.5530    9.4078 H   0  0  0  0  0
   10.4855    2.3832   10.1423 H   0  0  0  0  0
    9.8438    1.6954    7.6893 H   0  0  0  0  0
    8.9683    4.3339    8.9805 H   0  0  0  0  0
    8.3368    2.7187    9.3424 H   0  0  0  0  0
    8.0326    3.4441    7.7656 H   0  0  0  0  0
   10.6755    4.6075    7.1075 H   0  0  0  0  0
   11.2360    1.8213    4.9923 H   0  0  0  0  0
   14.1528    1.8935    5.6280 H   0  0  0  0  0
   12.5389   -0.6590    5.1380 H   0  0  0  0  0
   13.2212   -0.1521    6.6865 H   0  0  0  0  0
   14.2972   -0.5480    5.3395 H   0  0  0  0  0
   13.6904    0.7304    2.0176 H   0  0  0  0  0
    9.1634    2.5615    5.5795 H   0  0  0  0  0
    8.5548    3.0595    3.3869 H   0  0  0  0  0
    7.2281    5.6441    4.4235 H   0  0  0  0  0
    6.9600    4.0520    5.0821 H   0  0  0  0  0
    6.0403    6.3964    2.4472 H   0  0  0  0  0
    4.1737    6.0239    0.8723 H   0  0  0  0  0
    3.9491    1.9072    2.0973 H   0  0  0  0  0
    5.8057    2.2570    3.6625 H   0  0  0  0  0
    2.6402    2.8687    0.5233 H   0  0  0  0  0
    8.9789    5.8821    2.5165 H   0  0  0  0  0
    9.4256    5.6498   -0.0255 H   0  0  0  0  0
   11.0621    6.6997    1.9195 H   0  0  0  0  0
   11.2204    7.2022    0.2242 H   0  0  0  0  0
   13.4613    6.4198    0.7630 H   0  0  0  0  0
   12.8125    5.0386    1.6623 H   0  0  0  0  0
   12.8402    5.4448   -1.3535 H   0  0  0  0  0
   13.1375    3.9516   -0.4281 H   0  0  0  0  0
    8.8274    3.1984   -0.5786 H   0  0  0  0  0
    8.3487    5.2226   -1.8457 H   0  0  0  0  0
    7.2788    3.9100   -2.3052 H   0  0  0  0  0
    8.5417    3.5767   -4.4180 H   0  0  0  0  0
    9.7047    4.8160   -3.9465 H   0  0  0  0  0
    7.8932    6.5060   -3.8198 H   0  0  0  0  0
    6.6965    5.2816   -4.3026 H   0  0  0  0  0
    6.5932    7.7928   -4.9300 H   0  0  0  0  0
    6.4202    8.4237   -6.4645 H   0  0  0  0  0
    8.5380    6.4210   -8.0315 H   0  0  0  0  0
    8.3498    8.0634   -7.8115 H   0  0  0  0  0
    9.5387    1.8267   -3.1009 H   0  0  0  0  0
   10.0478   -0.2741   -3.0249 H   0  0  0  0  0
   11.3668   -1.0850   -1.2001 H   0  0  0  0  0
   10.5386   -2.4018   -2.0013 H   0  0  0  0  0
    9.9381   -1.2630    0.7728 H   0  0  0  0  0
   10.6800   -2.7842    0.3642 H   0  0  0  0  0
    8.5234   -3.4804   -0.7788 H   0  0  0  0  0
    7.7656   -2.0217   -0.1211 H   0  0  0  0  0
    7.8647   -5.2749   -0.3656 H   0  0  0  0  0
    7.6693   -6.3793    0.8640 H   0  0  0  0  0
    7.7159   -4.2555    3.3905 H   0  0  0  0  0
    6.6572   -5.3826    2.7774 H   0  0  0  0  0
    7.6686   -0.3392   -2.9867 H   0  0  0  0  0
    8.3357   -1.8270   -3.1644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  2 60  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 61  1  0  0  0
  4 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 65  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 66  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 67  1  0  0  0
 10 68  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 71  1  0  0  0
 14 15  1  0  0  0
 14 72  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 26  1  0  0  0
 17 18  1  0  0  0
 17 73  1  0  0  0
 18 19  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 76  1  0  0  0
 21 22  2  0  0  0
 21 77  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 78  1  0  0  0
 24 79  1  0  0  0
 25 80  1  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 82  1  0  0  0
 30 31  1  0  0  0
 30 83  1  0  0  0
 30 84  1  0  0  0
 31 32  1  0  0  0
 31 85  1  0  0  0
 31 86  1  0  0  0
 32 33  1  0  0  0
 32 87  1  0  0  0
 32 88  1  0  0  0
 33 34  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 36 89  1  0  0  0
 37 38  1  0  0  0
 37 90  1  0  0  0
 37 91  1  0  0  0
 38 39  1  0  0  0
 38 92  1  0  0  0
 38 93  1  0  0  0
 39 40  1  0  0  0
 39 94  1  0  0  0
 39 95  1  0  0  0
 40 41  2  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 42 96  1  0  0  0
 42 97  1  0  0  0
 43 98  1  0  0  0
 43 99  1  0  0  0
 44 45  1  0  0  0
 44100  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47101  1  0  0  0
 48 49  1  0  0  0
 48102  1  0  0  0
 48103  1  0  0  0
 49 50  1  0  0  0
 49104  1  0  0  0
 49105  1  0  0  0
 50 51  1  0  0  0
 50106  1  0  0  0
 50107  1  0  0  0
 51 52  2  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 53108  1  0  0  0
 53109  1  0  0  0
 54110  1  0  0  0
 54111  1  0  0  0
 55112  1  0  0  0
 55113  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1766927

>  <PubChem CID>
54585989

>  <Formula>
C35H58N12O8

>  <Molecular Weight>
774.925000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

>  <XlogP>
-4.200

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C35H58N12O8/c1-4-19(2)27(31(52)43-20(3)33(54)55)46-29(50)25(18-21-11-13-22(48)14-12-21)45-30(51)26-10-7-17-47(26)32(53)24(9-6-16-42-35(39)40)44-28(49)23(36)8-5-15-41-34(37)38/h11-14,19-20,23-27,48H,4-10,15-18,36H2,1-3H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)(H,54,55)(H4,37,38,41)(H4,39,40,42)/t19-,20-,23-,24-,25-,26-,27-/m0/s1

>  <InChI Key>
MUUUGJBYOYXOHN-MTSFBONFSA-N

