
 CHEMBL51556

133134  0  0  0  0  0  0  0  0999 V2000
    3.9005    1.1195    2.3362 C   0  0  0  0  0
    2.6558    0.4966    1.7197 C   0  0  0  0  0
    2.6404    0.4858    0.1727 C   0  0  0  0  0
    3.9935    0.0983   -0.4535 C   0  0  0  0  0
    4.7811    0.9929   -0.7864 O   0  0  0  0  0
    4.4259   -1.1809   -0.5742 N   0  0  0  0  0
    3.8690   -2.4166   -0.0433 C   0  0  0  0  0
    4.7235   -3.5809   -0.5353 C   0  0  0  0  0
    4.5739   -4.0321   -1.6759 O   0  0  0  0  0
    5.7672   -4.0640    0.1916 N   0  0  0  0  0
    6.2492   -3.7904    1.5530 C   0  0  0  0  0
    6.5295   -2.3188    1.8355 C   0  0  0  0  0
    5.2990   -4.4234    2.5859 C   0  0  0  0  0
    4.3504   -3.7869    3.0573 O   0  0  0  0  0
    5.3790   -5.7415    2.9305 N   0  0  0  0  0
    6.4504   -6.7436    2.7945 C   0  0  0  0  0
    6.9325   -6.9841    1.3598 C   0  0  0  0  0
    7.6486   -8.3316    1.2175 C   0  0  0  0  0
    8.1129   -8.5594   -0.2197 C   0  0  0  0  0
    8.8777   -9.7979   -0.3037 N   0  0  0  0  0
    8.2790  -10.9092   -0.4962 C   0  0  0  0  0
    6.9653  -11.1904   -0.6228 N   0  0  0  0  0
    8.9984  -12.0485   -0.5791 N   0  0  0  0  0
    7.5902   -6.3500    3.7555 C   0  0  0  0  0
    8.3290   -5.3910    3.5101 O   0  0  0  0  0
    7.7649   -6.9695    4.9567 N   0  0  0  0  0
    7.0561   -8.0823    5.6019 C   0  0  0  0  0
    5.5660   -7.8236    5.8567 C   0  0  0  0  0
    4.9928   -8.7991    6.8947 C   0  0  0  0  0
    3.4944   -8.5749    7.1081 C   0  0  0  0  0
    2.9232   -9.5868    8.1007 C   0  0  0  0  0
    1.4953   -9.3635    8.2825 N   0  0  0  0  0
    7.3489   -9.3905    4.8435 C   0  0  0  0  0
    6.5024  -10.0367    4.2369 O   0  0  0  0  0
    8.6501   -9.8059    4.8831 N   0  0  0  0  0
    1.5093   -0.3179   -0.3019 N   0  0  0  0  0
    0.7136   -0.1959   -1.3958 C   0  0  0  0  0
   -0.2172   -0.9981   -1.5205 O   0  0  0  0  0
    0.8921    0.9325   -2.4299 C   0  0  0  0  0
    0.4161    2.2790   -1.8533 C   0  0  0  0  0
    0.3160    3.3631   -2.9024 C   0  0  0  0  0
   -0.8189    3.4566   -3.7191 C   0  0  0  0  0
   -0.8979    4.4387   -4.7079 C   0  0  0  0  0
    0.1559    5.3310   -4.8933 C   0  0  0  0  0
    1.2873    5.2484   -4.0851 C   0  0  0  0  0
    1.3675    4.2716   -3.0919 C   0  0  0  0  0
    2.2533    0.9677   -2.9705 N   0  0  0  0  0
    2.7282    0.2079   -4.0062 C   0  0  0  0  0
    3.7103    0.6011   -4.6385 O   0  0  0  0  0
    2.0120   -1.0861   -4.4011 C   0  0  0  0  0
    0.8425   -0.8405   -5.2276 N   0  0  0  0  0
    0.7894   -0.6020   -6.5702 C   0  0  0  0  0
   -0.3187   -0.5155   -7.1020 O   0  0  0  0  0
    2.0966   -0.4225   -7.3544 C   0  0  0  0  0
    1.8386   -0.5383   -8.7856 N   0  0  0  0  0
    1.8560    0.3848   -9.7853 C   0  0  0  0  0
    1.3459    0.0578  -10.8630 O   0  0  0  0  0
    2.5301    1.7616   -9.6306 C   0  0  0  0  0
    1.7170    2.6994   -8.7222 C   0  0  0  0  0
    2.0736    4.1582   -8.9111 C   0  0  0  0  0
    1.4182    4.9347   -9.8767 C   0  0  0  0  0
    1.7735    6.2715  -10.0686 C   0  0  0  0  0
    2.7872    6.8428   -9.3011 C   0  0  0  0  0
    3.4471    6.0780   -8.3414 C   0  0  0  0  0
    3.0931    4.7421   -8.1476 C   0  0  0  0  0
    3.9536    1.6055   -9.2507 N   0  0  0  0  0
    2.4607   -0.8290    2.2210 O   0  0  0  0  0
    3.7929    1.1801    3.4249 H   0  0  0  0  0
    4.0716    2.1292    1.9512 H   0  0  0  0  0
    4.7901    0.5107    2.1508 H   0  0  0  0  0
    1.7826    1.0698    2.0562 H   0  0  0  0  0
    2.4770    1.5145   -0.1539 H   0  0  0  0  0
    5.3467   -1.2388   -0.9969 H   0  0  0  0  0
    2.8531   -2.5541   -0.4201 H   0  0  0  0  0
    3.8296   -2.3788    1.0400 H   0  0  0  0  0
    6.2471   -4.8013   -0.3095 H   0  0  0  0  0
    7.2191   -4.2817    1.6164 H   0  0  0  0  0
    5.6236   -1.7311    1.9892 H   0  0  0  0  0
    7.1012   -1.8629    1.0207 H   0  0  0  0  0
    7.1157   -2.2218    2.7565 H   0  0  0  0  0
    4.6555   -5.9711    3.6020 H   0  0  0  0  0
    5.9930   -7.6744    3.1285 H   0  0  0  0  0
    7.6266   -6.2055    1.0330 H   0  0  0  0  0
    6.0732   -6.9683    0.6784 H   0  0  0  0  0
    6.9758   -9.1423    1.5207 H   0  0  0  0  0
    8.5135   -8.3684    1.8911 H   0  0  0  0  0
    8.7728   -7.7389   -0.5254 H   0  0  0  0  0
    7.2701   -8.5396   -0.9196 H   0  0  0  0  0
    6.3652  -10.3929   -0.7862 H   0  0  0  0  0
    6.7877  -11.9243   -1.2990 H   0  0  0  0  0
    9.9654  -11.8650   -0.3291 H   0  0  0  0  0
    8.6116  -12.7922   -0.0119 H   0  0  0  0  0
    8.5181   -6.5440    5.4852 H   0  0  0  0  0
    7.5449   -8.1812    6.5812 H   0  0  0  0  0
    4.9813   -7.9192    4.9381 H   0  0  0  0  0
    5.4283   -6.7965    6.2169 H   0  0  0  0  0
    5.5220   -8.6756    7.8474 H   0  0  0  0  0
    5.1570   -9.8325    6.5680 H   0  0  0  0  0
    2.9710   -8.6654    6.1476 H   0  0  0  0  0
    3.3266   -7.5539    7.4731 H   0  0  0  0  0
    3.4322   -9.5008    9.0670 H   0  0  0  0  0
    3.0803  -10.6058    7.7309 H   0  0  0  0  0
    1.3350   -8.4366    8.6746 H   0  0  0  0  0
    1.1309  -10.0290    8.9634 H   0  0  0  0  0
    9.3987   -9.2240    5.2343 H   0  0  0  0  0
    8.8950  -10.6288    4.3464 H   0  0  0  0  0
    1.2676   -1.1013    0.2989 H   0  0  0  0  0
    0.2284    0.6820   -3.2643 H   0  0  0  0  0
    1.0680    2.6378   -1.0524 H   0  0  0  0  0
   -0.5689    2.1528   -1.3837 H   0  0  0  0  0
   -1.6501    2.7657   -3.5956 H   0  0  0  0  0
   -1.7801    4.5045   -5.3398 H   0  0  0  0  0
    0.0983    6.0883   -5.6717 H   0  0  0  0  0
    2.1097    5.9438   -4.2338 H   0  0  0  0  0
    2.2610    4.2267   -2.4734 H   0  0  0  0  0
    2.7911    1.8203   -2.8560 H   0  0  0  0  0
    1.6949   -1.6289   -3.5074 H   0  0  0  0  0
    2.7163   -1.7277   -4.9387 H   0  0  0  0  0
   -0.0716   -0.9745   -4.8089 H   0  0  0  0  0
    2.7896   -1.2291   -7.1061 H   0  0  0  0  0
    2.5336    0.5382   -7.0951 H   0  0  0  0  0
    1.2911   -1.3484   -9.0589 H   0  0  0  0  0
    2.5395    2.1933  -10.6411 H   0  0  0  0  0
    1.8360    2.4462   -7.6635 H   0  0  0  0  0
    0.6446    2.5719   -8.9239 H   0  0  0  0  0
    0.6338    4.5001  -10.4920 H   0  0  0  0  0
    1.2650    6.8643  -10.8244 H   0  0  0  0  0
    3.0696    7.8800   -9.4579 H   0  0  0  0  0
    4.2474    6.5158   -7.7511 H   0  0  0  0  0
    3.6294    4.1496   -7.4095 H   0  0  0  0  0
    4.0373    1.1496   -8.3475 H   0  0  0  0  0
    4.3989    0.9865   -9.9287 H   0  0  0  0  0
    2.5961   -0.8198    3.1864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 68  1  0  0  0
  1 69  1  0  0  0
  1 70  1  0  0  0
  2 67  1  0  0  0
  2  3  1  0  0  0
  2 71  1  0  0  0
  3 36  1  0  0  0
  3  4  1  0  0  0
  3 72  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 73  1  0  0  0
  7  8  1  0  0  0
  7 74  1  0  0  0
  7 75  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 76  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 77  1  0  0  0
 12 78  1  0  0  0
 12 79  1  0  0  0
 12 80  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 81  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16 82  1  0  0  0
 17 18  1  0  0  0
 17 83  1  0  0  0
 17 84  1  0  0  0
 18 19  1  0  0  0
 18 85  1  0  0  0
 18 86  1  0  0  0
 19 20  1  0  0  0
 19 87  1  0  0  0
 19 88  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 89  1  0  0  0
 22 90  1  0  0  0
 23 91  1  0  0  0
 23 92  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 93  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27 94  1  0  0  0
 28 29  1  0  0  0
 28 95  1  0  0  0
 28 96  1  0  0  0
 29 30  1  0  0  0
 29 97  1  0  0  0
 29 98  1  0  0  0
 30 31  1  0  0  0
 30 99  1  0  0  0
 30100  1  0  0  0
 31 32  1  0  0  0
 31101  1  0  0  0
 31102  1  0  0  0
 32103  1  0  0  0
 32104  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35105  1  0  0  0
 35106  1  0  0  0
 36 37  1  0  0  0
 36107  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39108  1  0  0  0
 40 41  1  0  0  0
 40109  1  0  0  0
 40110  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42111  1  0  0  0
 43 44  2  0  0  0
 43112  1  0  0  0
 44 45  1  0  0  0
 44113  1  0  0  0
 45 46  2  0  0  0
 45114  1  0  0  0
 46115  1  0  0  0
 47 48  1  0  0  0
 47116  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50117  1  0  0  0
 50118  1  0  0  0
 51 52  1  0  0  0
 51119  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 55  1  0  0  0
 54120  1  0  0  0
 54121  1  0  0  0
 55 56  1  0  0  0
 55122  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 66  1  0  0  0
 58 59  1  0  0  0
 58123  1  0  0  0
 59 60  1  0  0  0
 59124  1  0  0  0
 59125  1  0  0  0
 60 61  2  0  0  0
 60 65  1  0  0  0
 61 62  1  0  0  0
 61126  1  0  0  0
 62 63  2  0  0  0
 62127  1  0  0  0
 63 64  1  0  0  0
 63128  1  0  0  0
 64 65  2  0  0  0
 64129  1  0  0  0
 65130  1  0  0  0
 66131  1  0  0  0
 66132  1  0  0  0
 67133  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51556

>  <PubChem CID>
10748403

>  <Formula>
C43H66N14O10

>  <Molecular Weight>
939.089000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C43H66N14O10/c1-25(38(63)56-31(17-11-19-49-43(47)48)40(65)55-30(37(46)62)16-9-10-18-44)53-34(60)24-52-42(67)36(26(2)58)57-41(66)32(21-28-14-7-4-8-15-28)54-35(61)23-50-33(59)22-51-39(64)29(45)20-27-12-5-3-6-13-27/h3-8,12-15,25-26,29-32,36,58H,9-11,16-24,44-45H2,1-2H3,(H2,46,62)(H,50,59)(H,51,64)(H,52,67)(H,53,60)(H,54,61)(H,55,65)(H,56,63)(H,57,66)(H4,47,48,49)/t25-,26+,29-,30-,31-,32-,36-/m0/s1

>  <InChI Key>
OOTOPRVAVAABNG-IQVMWGKYSA-N

