
 CHEMBL335846

123124  0  0  0  0  0  0  0  0999 V2000
    2.0628   10.9443    0.8843 C   0  0  0  0  0
    1.7962    9.4455    0.7669 C   0  0  0  0  0
    0.3201    9.1661    1.0778 C   0  0  0  0  0
    2.1490    8.8609   -0.6215 C   0  0  0  0  0
    3.6284    8.8629   -1.0608 C   0  0  0  0  0
    4.1180   10.2230   -1.5921 C   0  0  0  0  0
    3.3863   11.1488   -1.9167 O   0  0  0  0  0
    5.4570   10.2698   -1.8015 O   0  0  0  0  0
    4.5046    8.3017   -0.0260 N   0  0  0  0  0
    5.6904    7.6546   -0.2846 C   0  0  0  0  0
    6.1606    7.6308   -1.4207 O   0  0  0  0  0
    6.3857    7.0454    0.9522 C   0  0  0  0  0
    5.7305    5.7242    1.4941 C   0  0  0  0  0
    4.1886    5.7099    1.4113 C   0  0  0  0  0
    6.2348    4.4798    0.7372 C   0  0  0  0  0
    6.0763    5.6009    2.9928 C   0  0  0  0  0
    7.8239    6.8951    0.6521 N   0  0  0  0  0
    8.8037    7.5376    1.3812 C   0  0  0  0  0
    8.5261    8.2399    2.3525 O   0  0  0  0  0
   10.2799    7.2475    1.0022 C   0  0  0  0  0
   10.6999    5.8003    1.3364 C   0  0  0  0  0
   10.6319    5.4253    2.7948 C   0  0  0  0  0
    9.5567    4.6645    3.2722 C   0  0  0  0  0
    9.4344    4.3628    4.6307 C   0  0  0  0  0
   10.4190    4.7884    5.5108 C   0  0  0  0  0
   11.5246    5.4933    5.0495 C   0  0  0  0  0
   11.6295    5.8200    3.6956 C   0  0  0  0  0
   10.3346    4.5306    6.8461 O   0  0  0  0  0
   10.5039    7.4729   -0.4318 N   0  0  0  0  0
   11.1611    8.4766   -1.0782 C   0  0  0  0  0
   11.3185    8.3233   -2.2898 O   0  0  0  0  0
   11.6674    9.7301   -0.3168 C   0  0  0  0  0
   12.9624    9.3813    0.4400 C   0  0  0  0  0
   14.0609   10.2496   -0.1811 C   0  0  0  0  0
   13.4985   10.6818   -1.5200 C   0  0  0  0  0
   12.0780   10.7805   -1.2565 N   0  0  0  0  0
   11.3190   11.7397   -1.9087 C   0  0  0  0  0
   11.8449   12.4829   -2.7407 O   0  0  0  0  0
    9.8346   11.9338   -1.4789 C   0  0  0  0  0
    9.2693   13.2243   -2.1113 C   0  0  0  0  0
    7.8781   13.6245   -1.5934 C   0  0  0  0  0
    7.2429   14.7424   -2.4339 C   0  0  0  0  0
    7.1039   14.2959   -3.8173 N   0  0  0  0  0
    6.1522   13.5321   -4.1762 C   0  0  0  0  0
    5.0843   13.1428   -3.4363 N   0  0  0  0  0
    6.2901   13.0793   -5.4666 N   0  0  0  0  0
    5.8133   12.0158   -6.2149 C   0  0  0  0  0
    6.1054   11.9686   -7.4159 O   0  0  0  0  0
    5.0341   10.8797   -5.5080 C   0  0  0  0  0
    3.9897   10.2525   -6.4458 C   0  0  0  0  0
    2.9230   11.2903   -6.8151 C   0  0  0  0  0
    1.8791   10.7521   -7.7878 C   0  0  0  0  0
    0.7945   11.7778   -8.1521 C   0  0  0  0  0
    1.2808   12.9826   -8.9666 C   0  0  0  0  0
    1.9988   13.9585   -8.1582 N   0  0  0  0  0
    5.9991    9.8489   -5.0706 N   0  0  0  0  0
    8.9947   10.8035   -1.9029 N   0  0  0  0  0
    3.1301   11.1669    0.8025 H   0  0  0  0  0
    1.7322   11.3216    1.8585 H   0  0  0  0  0
    1.5259   11.5059    0.1122 H   0  0  0  0  0
    2.3807    8.9347    1.5405 H   0  0  0  0  0
   -0.3367    9.5853    0.3079 H   0  0  0  0  0
    0.0323    9.5993    2.0419 H   0  0  0  0  0
    0.1348    8.0881    1.1327 H   0  0  0  0  0
    1.5435    9.3647   -1.3866 H   0  0  0  0  0
    1.8200    7.8118   -0.6229 H   0  0  0  0  0
    3.6977    8.1964   -1.9322 H   0  0  0  0  0
    5.8780    9.3789   -1.7632 H   0  0  0  0  0
    4.3328    8.5872    0.9323 H   0  0  0  0  0
    6.2893    7.8128    1.7317 H   0  0  0  0  0
    3.7495    6.5673    1.9317 H   0  0  0  0  0
    3.7812    4.8077    1.8845 H   0  0  0  0  0
    3.8349    5.7077    0.3749 H   0  0  0  0  0
    7.3217    4.3726    0.7871 H   0  0  0  0  0
    5.9491    4.5203   -0.3201 H   0  0  0  0  0
    5.8058    3.5629    1.1591 H   0  0  0  0  0
    7.1381    5.7597    3.1734 H   0  0  0  0  0
    5.8040    4.6182    3.3927 H   0  0  0  0  0
    5.5434    6.3580    3.5807 H   0  0  0  0  0
    8.0617    6.5484   -0.2735 H   0  0  0  0  0
   10.8963    7.9548    1.5659 H   0  0  0  0  0
   11.7314    5.6363    0.9935 H   0  0  0  0  0
   10.0953    5.0923    0.7524 H   0  0  0  0  0
    8.7912    4.3107    2.5896 H   0  0  0  0  0
    8.5711    3.8038    4.9745 H   0  0  0  0  0
   12.2998    5.7965    5.7489 H   0  0  0  0  0
   12.4979    6.3777    3.3544 H   0  0  0  0  0
    9.4718    4.1233    7.0288 H   0  0  0  0  0
   10.2383    6.7379   -1.0800 H   0  0  0  0  0
   10.8784   10.0998    0.3434 H   0  0  0  0  0
   13.2257    8.3209    0.3543 H   0  0  0  0  0
   12.8663    9.6079    1.5070 H   0  0  0  0  0
   14.2245   11.1317    0.4511 H   0  0  0  0  0
   15.0160    9.7263   -0.2746 H   0  0  0  0  0
   13.9339   11.6228   -1.8690 H   0  0  0  0  0
   13.6540    9.9137   -2.2861 H   0  0  0  0  0
    9.8179   12.0306   -0.3885 H   0  0  0  0  0
    9.2466   13.0943   -3.2016 H   0  0  0  0  0
    9.9565   14.0598   -1.9253 H   0  0  0  0  0
    7.9661   13.9606   -0.5537 H   0  0  0  0  0
    7.2033   12.7628   -1.5883 H   0  0  0  0  0
    7.8892   15.6256   -2.4161 H   0  0  0  0  0
    6.2883   15.0559   -2.0009 H   0  0  0  0  0
    4.9582   13.5809   -2.5338 H   0  0  0  0  0
    4.2020   13.0597   -3.9220 H   0  0  0  0  0
    7.0086   13.5921   -5.9643 H   0  0  0  0  0
    4.5046   11.2313   -4.6284 H   0  0  0  0  0
    3.5063    9.4001   -5.9509 H   0  0  0  0  0
    4.4660    9.8685   -7.3573 H   0  0  0  0  0
    3.4264   12.1460   -7.2684 H   0  0  0  0  0
    2.4272   11.6468   -5.9038 H   0  0  0  0  0
    1.3896    9.8795   -7.3377 H   0  0  0  0  0
    2.3697   10.4004   -8.7034 H   0  0  0  0  0
    0.2828   12.1178   -7.2428 H   0  0  0  0  0
    0.0375   11.2563   -8.7517 H   0  0  0  0  0
    0.4163   13.4830   -9.4163 H   0  0  0  0  0
    1.9225   12.6434   -9.7877 H   0  0  0  0  0
    1.3687   14.3902   -7.4851 H   0  0  0  0  0
    2.3507   14.7070   -8.7559 H   0  0  0  0  0
    6.6777   10.2934   -4.4443 H   0  0  0  0  0
    5.5173    9.1458   -4.5186 H   0  0  0  0  0
    9.4149    9.9088   -1.6938 H   0  0  0  0  0
    8.0833   10.8552   -1.4573 H   0  0  0  0  0
  1  2  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 61  1  0  0  0
  3 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  4  5  1  0  0  0
  4 65  1  0  0  0
  4 66  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 67  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 68  1  0  0  0
  9 10  1  0  0  0
  9 69  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 70  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 71  1  0  0  0
 14 72  1  0  0  0
 14 73  1  0  0  0
 15 74  1  0  0  0
 15 75  1  0  0  0
 15 76  1  0  0  0
 16 77  1  0  0  0
 16 78  1  0  0  0
 16 79  1  0  0  0
 17 18  1  0  0  0
 17 80  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 81  1  0  0  0
 21 22  1  0  0  0
 21 82  1  0  0  0
 21 83  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 84  1  0  0  0
 24 25  2  0  0  0
 24 85  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 86  1  0  0  0
 27 87  1  0  0  0
 28 88  1  0  0  0
 29 30  1  0  0  0
 29 89  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 90  1  0  0  0
 33 34  1  0  0  0
 33 91  1  0  0  0
 33 92  1  0  0  0
 34 35  1  0  0  0
 34 93  1  0  0  0
 34 94  1  0  0  0
 35 36  1  0  0  0
 35 95  1  0  0  0
 35 96  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 57  1  0  0  0
 39 40  1  0  0  0
 39 97  1  0  0  0
 40 41  1  0  0  0
 40 98  1  0  0  0
 40 99  1  0  0  0
 41 42  1  0  0  0
 41100  1  0  0  0
 41101  1  0  0  0
 42 43  1  0  0  0
 42102  1  0  0  0
 42103  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45104  1  0  0  0
 45105  1  0  0  0
 46 47  1  0  0  0
 46106  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 56  1  0  0  0
 49 50  1  0  0  0
 49107  1  0  0  0
 50 51  1  0  0  0
 50108  1  0  0  0
 50109  1  0  0  0
 51 52  1  0  0  0
 51110  1  0  0  0
 51111  1  0  0  0
 52 53  1  0  0  0
 52112  1  0  0  0
 52113  1  0  0  0
 53 54  1  0  0  0
 53114  1  0  0  0
 53115  1  0  0  0
 54 55  1  0  0  0
 54116  1  0  0  0
 54117  1  0  0  0
 55118  1  0  0  0
 55119  1  0  0  0
 56120  1  0  0  0
 56121  1  0  0  0
 57122  1  0  0  0
 57123  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335846

>  <PubChem CID>
11657884

>  <Formula>
C39H66N10O8

>  <Molecular Weight>
803.019000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-[[amino-[[(2S)-2,7-diaminoheptanoyl]amino]methylidene]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

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

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

>  <InChI Std. ID>
InChI=1S/C39H66N10O8/c1-23(2)21-29(37(56)57)46-35(54)31(39(3,4)5)47-33(52)28(22-24-14-16-25(50)17-15-24)45-34(53)30-13-10-20-49(30)36(55)27(42)12-9-19-44-38(43)48-32(51)26(41)11-7-6-8-18-40/h14-17,23,26-31,50H,6-13,18-22,40-42H2,1-5H3,(H,45,53)(H,46,54)(H,47,52)(H,56,57)(H3,43,44,48,51)/t26-,27-,28-,29-,30-,31+/m0/s1

>  <InChI Key>
NWHUBNGSOHGYBR-MWCICDNOSA-N

