
 CHEMBL265906

168172  0  0  0  0  0  0  0  0999 V2000
    0.1630    0.3763    4.0792 C   0  0  0  0  0
    0.6212   -0.1736    2.7210 C   0  0  0  0  0
   -0.5848   -0.8275    2.0308 C   0  0  0  0  0
    1.2395    0.9430    1.8394 C   0  0  0  0  0
    2.4088    1.6501    2.5527 C   0  0  0  0  0
    2.3152    2.8539    2.8163 O   0  0  0  0  0
    3.5185    0.9814    2.9828 N   0  0  0  0  0
    4.2076   -0.0819    2.2545 C   0  0  0  0  0
    5.1171    0.6216    1.2488 C   0  0  0  0  0
    4.6568    0.9859    0.1632 O   0  0  0  0  0
    6.3578    1.0325    1.6741 N   0  0  0  0  0
    7.1382    1.9473    0.8482 C   0  0  0  0  0
    8.4156    2.2142    1.6491 C   0  0  0  0  0
    8.0176    1.8130    3.0642 C   0  0  0  0  0
    7.1454    0.5849    2.8462 C   0  0  0  0  0
    7.8521   -0.7464    2.4414 C   0  0  0  0  0
    7.4948   -1.3558    1.4202 O   0  0  0  0  0
    8.7379   -1.4356    3.1985 N   0  0  0  0  0
    9.5292   -1.1905    4.4163 C   0  0  0  0  0
   10.7302   -0.2566    4.2043 C   0  0  0  0  0
   11.7911   -0.4039    5.2739 C   0  0  0  0  0
   12.8142   -1.3511    5.1386 C   0  0  0  0  0
   13.7944   -1.4771    6.1243 C   0  0  0  0  0
   13.7593   -0.6616    7.2538 C   0  0  0  0  0
   12.7415    0.2785    7.4014 C   0  0  0  0  0
   11.7603    0.4063    6.4176 C   0  0  0  0  0
    8.5990   -0.8234    5.5796 C   0  0  0  0  0
    8.3163    0.3507    5.8395 O   0  0  0  0  0
    7.9197   -1.7807    6.2787 N   0  0  0  0  0
    8.0292   -3.2473    6.3238 C   0  0  0  0  0
    7.8930   -3.9608    4.9838 C   0  0  0  0  0
    9.3135   -3.6569    7.0651 C   0  0  0  0  0
   10.4061   -3.6649    6.4911 O   0  0  0  0  0
    9.3258   -3.9214    8.4010 N   0  0  0  0  0
    8.2553   -4.2054    9.3718 C   0  0  0  0  0
    7.2432   -3.0731    9.5830 C   0  0  0  0  0
    6.3928   -3.2688   10.8176 C   0  0  0  0  0
    6.8218   -2.7903   12.0622 C   0  0  0  0  0
    6.0389   -2.9867   13.2011 C   0  0  0  0  0
    4.8256   -3.6662   13.1081 C   0  0  0  0  0
    4.3915   -4.1490   11.8757 C   0  0  0  0  0
    5.1697   -3.9510   10.7347 C   0  0  0  0  0
    7.5847   -5.5318    9.0100 C   0  0  0  0  0
    7.0181   -5.7904    7.9609 O   0  0  0  0  0
    7.7257   -6.4748    9.9623 O   0  0  0  0  0
    9.4984    1.3813    1.2396 O   0  0  0  0  0
    1.5888    0.4571    0.5077 N   0  0  0  0  0
    1.5458    1.0853   -0.6996 C   0  0  0  0  0
    1.5255    0.3652   -1.7031 O   0  0  0  0  0
    1.4169    2.6143   -0.8509 C   0  0  0  0  0
    0.0346    3.1046   -0.4286 C   0  0  0  0  0
   -0.5450    3.9342   -1.5347 C   0  0  0  0  0
   -0.0669    4.9618   -1.9852 O   0  0  0  0  0
   -1.6797    3.4170   -2.0378 O   0  0  0  0  0
    2.4945    3.3401   -0.1953 N   0  0  0  0  0
    3.6955    3.7511   -0.6877 C   0  0  0  0  0
    4.4091    4.3815    0.1080 O   0  0  0  0  0
    4.1064    3.7042   -2.1871 C   0  0  0  0  0
    4.0694    2.3485   -2.9439 C   0  0  0  0  0
    3.0300    2.1710   -4.0524 C   0  0  0  0  0
    5.3501    2.1497   -3.5880 O   0  0  0  0  0
    3.5683    4.8830   -2.8866 N   0  0  0  0  0
    4.1698    5.3373   -4.0482 C   0  0  0  0  0
    4.9444    4.6320   -4.6942 O   0  0  0  0  0
    3.8941    6.8316   -4.3918 C   0  0  0  0  0
    5.0588    7.6527   -3.8415 C   0  0  0  0  0
    6.1411    7.4872   -4.9138 C   0  0  0  0  0
    5.3720    7.2624   -6.2156 C   0  0  0  0  0
    3.9760    7.1212   -5.8249 N   0  0  0  0  0
    3.0077    7.2276   -6.7950 C   0  0  0  0  0
    3.2867    6.9960   -7.9782 O   0  0  0  0  0
    1.5568    7.6844   -6.4675 C   0  0  0  0  0
    0.5508    6.5193   -6.3343 C   0  0  0  0  0
    0.7050    5.6843   -5.0694 C   0  0  0  0  0
   -0.8908    7.0376   -6.4312 C   0  0  0  0  0
    1.4755    8.6680   -5.3851 N   0  0  0  0  0
    1.7115   10.0128   -5.4165 C   0  0  0  0  0
    2.0386   10.5377   -4.3472 O   0  0  0  0  0
    1.4700   10.8739   -6.6789 C   0  0  0  0  0
    2.4944   10.6502   -7.8031 C   0  0  0  0  0
    2.4814   11.7564   -8.8389 C   0  0  0  0  0
    3.3287   12.8655   -8.7186 C   0  0  0  0  0
    3.2876   13.8925   -9.6651 C   0  0  0  0  0
    2.3992   13.8232  -10.7371 C   0  0  0  0  0
    1.5505   12.7265  -10.8652 C   0  0  0  0  0
    1.5911   11.6993   -9.9213 C   0  0  0  0  0
    0.0557   10.7293   -7.1028 N   0  0  0  0  0
    1.0045    0.7625    4.6622 H   0  0  0  0  0
   -0.3112   -0.4096    4.6771 H   0  0  0  0  0
   -0.5637    1.1866    3.9528 H   0  0  0  0  0
    1.3673   -0.9562    2.9052 H   0  0  0  0  0
   -1.3468   -0.0828    1.7760 H   0  0  0  0  0
   -1.0489   -1.5747    2.6838 H   0  0  0  0  0
   -0.2911   -1.3417    1.1106 H   0  0  0  0  0
    0.4704    1.7099    1.7060 H   0  0  0  0  0
    4.1473    1.6347    3.4386 H   0  0  0  0  0
    3.5109   -0.7359    1.7297 H   0  0  0  0  0
    4.7722   -0.6838    2.9673 H   0  0  0  0  0
    6.5518    2.8625    0.7234 H   0  0  0  0  0
    7.3255    1.4935   -0.1299 H   0  0  0  0  0
    8.7433    3.2552    1.5797 H   0  0  0  0  0
    8.8626    1.6525    3.7142 H   0  0  0  0  0
    7.4096    2.6128    3.5083 H   0  0  0  0  0
    6.4925    0.3858    3.6992 H   0  0  0  0  0
    9.0413   -2.2490    2.6747 H   0  0  0  0  0
    9.9601   -2.1662    4.6440 H   0  0  0  0  0
   10.4591    0.7955    4.1697 H   0  0  0  0  0
   11.1904   -0.4672    3.2293 H   0  0  0  0  0
   12.8567   -1.9970    4.2647 H   0  0  0  0  0
   14.5861   -2.2127    6.0091 H   0  0  0  0  0
   14.5261   -0.7582    8.0175 H   0  0  0  0  0
   12.7139    0.9169    8.2803 H   0  0  0  0  0
   10.9746    1.1489    6.5450 H   0  0  0  0  0
    7.3561   -1.3573    7.0054 H   0  0  0  0  0
    7.1621   -3.5634    6.8998 H   0  0  0  0  0
    8.8028   -3.9266    4.3808 H   0  0  0  0  0
    7.0660   -3.5487    4.3974 H   0  0  0  0  0
    7.6893   -5.0250    5.1513 H   0  0  0  0  0
   10.2645   -4.1590    8.7049 H   0  0  0  0  0
    8.7953   -4.3630   10.3153 H   0  0  0  0  0
    6.5642   -2.9609    8.7336 H   0  0  0  0  0
    7.7724   -2.1146    9.6645 H   0  0  0  0  0
    7.7649   -2.2560   12.1562 H   0  0  0  0  0
    6.3743   -2.6076   14.1634 H   0  0  0  0  0
    4.2172   -3.8174   13.9962 H   0  0  0  0  0
    3.4445   -4.6780   11.8034 H   0  0  0  0  0
    4.8094   -4.3330    9.7814 H   0  0  0  0  0
    7.2929   -7.2743    9.5948 H   0  0  0  0  0
    9.5917    1.4728    0.2738 H   0  0  0  0  0
    1.7228   -0.5407    0.3913 H   0  0  0  0  0
    1.5406    2.8131   -1.9105 H   0  0  0  0  0
    0.0561    3.7222    0.4757 H   0  0  0  0  0
   -0.6494    2.2686   -0.2402 H   0  0  0  0  0
   -1.9428    4.0218   -2.7631 H   0  0  0  0  0
    2.4512    3.4670    0.8149 H   0  0  0  0  0
    5.1827    3.9356   -2.1130 H   0  0  0  0  0
    3.9737    1.5306   -2.2269 H   0  0  0  0  0
    3.2561    2.7799   -4.9326 H   0  0  0  0  0
    2.0079    2.3895   -3.7510 H   0  0  0  0  0
    3.0557    1.1330   -4.4061 H   0  0  0  0  0
    5.4518    2.8988   -4.2173 H   0  0  0  0  0
    3.0773    5.5533   -2.3046 H   0  0  0  0  0
    2.9421    7.1154   -3.9545 H   0  0  0  0  0
    5.4061    7.3276   -2.8560 H   0  0  0  0  0
    4.7721    8.7094   -3.7760 H   0  0  0  0  0
    6.7987    8.3601   -4.9697 H   0  0  0  0  0
    6.7723    6.6184   -4.6945 H   0  0  0  0  0
    5.4760    8.1112   -6.9002 H   0  0  0  0  0
    5.7013    6.3548   -6.7329 H   0  0  0  0  0
    1.2575    8.2176   -7.3734 H   0  0  0  0  0
    0.7067    5.8427   -7.1853 H   0  0  0  0  0
    0.6418    6.2992   -4.1677 H   0  0  0  0  0
    1.6576    5.1529   -5.0732 H   0  0  0  0  0
   -0.0813    4.9237   -5.0074 H   0  0  0  0  0
   -1.1315    7.7172   -5.6068 H   0  0  0  0  0
   -1.6059    6.2085   -6.4020 H   0  0  0  0  0
   -1.0498    7.5731   -7.3731 H   0  0  0  0  0
    1.5761    8.3264   -4.4415 H   0  0  0  0  0
    1.5753   11.9143   -6.3402 H   0  0  0  0  0
    2.3316    9.7033   -8.3257 H   0  0  0  0  0
    3.5025   10.5722   -7.3750 H   0  0  0  0  0
    4.0231   12.9407   -7.8854 H   0  0  0  0  0
    3.9466   14.7506   -9.5635 H   0  0  0  0  0
    2.3643   14.6251  -11.4694 H   0  0  0  0  0
    0.8505   12.6723  -11.6946 H   0  0  0  0  0
    0.9112   10.8566  -10.0255 H   0  0  0  0  0
   -0.5383   11.0472   -6.3359 H   0  0  0  0  0
   -0.1668    9.7486   -7.2419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 88  1  0  0  0
  1 89  1  0  0  0
  1 90  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 91  1  0  0  0
  3 92  1  0  0  0
  3 93  1  0  0  0
  3 94  1  0  0  0
  4 47  1  0  0  0
  4  5  1  0  0  0
  4 95  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 96  1  0  0  0
  8  9  1  0  0  0
  8 97  1  0  0  0
  8 98  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 99  1  0  0  0
 12100  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13101  1  0  0  0
 14 15  1  0  0  0
 14102  1  0  0  0
 14103  1  0  0  0
 15 16  1  0  0  0
 15104  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18105  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19106  1  0  0  0
 20 21  1  0  0  0
 20107  1  0  0  0
 20108  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22109  1  0  0  0
 23 24  2  0  0  0
 23110  1  0  0  0
 24 25  1  0  0  0
 24111  1  0  0  0
 25 26  2  0  0  0
 25112  1  0  0  0
 26113  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29114  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30115  1  0  0  0
 31116  1  0  0  0
 31117  1  0  0  0
 31118  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34119  1  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35120  1  0  0  0
 36 37  1  0  0  0
 36121  1  0  0  0
 36122  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38123  1  0  0  0
 39 40  2  0  0  0
 39124  1  0  0  0
 40 41  1  0  0  0
 40125  1  0  0  0
 41 42  2  0  0  0
 41126  1  0  0  0
 42127  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45128  1  0  0  0
 46129  1  0  0  0
 47 48  1  0  0  0
 47130  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 55  1  0  0  0
 50 51  1  0  0  0
 50131  1  0  0  0
 51 52  1  0  0  0
 51132  1  0  0  0
 51133  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54134  1  0  0  0
 55 56  1  0  0  0
 55135  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 62  1  0  0  0
 58 59  1  0  0  0
 58136  1  0  0  0
 59 61  1  0  0  0
 59 60  1  0  0  0
 59137  1  0  0  0
 60138  1  0  0  0
 60139  1  0  0  0
 60140  1  0  0  0
 61141  1  0  0  0
 62 63  1  0  0  0
 62142  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65 69  1  0  0  0
 65 66  1  0  0  0
 65143  1  0  0  0
 66 67  1  0  0  0
 66144  1  0  0  0
 66145  1  0  0  0
 67 68  1  0  0  0
 67146  1  0  0  0
 67147  1  0  0  0
 68 69  1  0  0  0
 68148  1  0  0  0
 68149  1  0  0  0
 69 70  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 76  1  0  0  0
 72 73  1  0  0  0
 72150  1  0  0  0
 73 75  1  0  0  0
 73 74  1  0  0  0
 73151  1  0  0  0
 74152  1  0  0  0
 74153  1  0  0  0
 74154  1  0  0  0
 75155  1  0  0  0
 75156  1  0  0  0
 75157  1  0  0  0
 76 77  1  0  0  0
 76158  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79 87  1  0  0  0
 79 80  1  0  0  0
 79159  1  0  0  0
 80 81  1  0  0  0
 80160  1  0  0  0
 80161  1  0  0  0
 81 82  2  0  0  0
 81 86  1  0  0  0
 82 83  1  0  0  0
 82162  1  0  0  0
 83 84  2  0  0  0
 83163  1  0  0  0
 84 85  1  0  0  0
 84164  1  0  0  0
 85 86  2  0  0  0
 85165  1  0  0  0
 86166  1  0  0  0
 87167  1  0  0  0
 87168  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL265906

>  <PubChem CID>
44274025

>  <Formula>
C60H81N11O16

>  <Molecular Weight>
1212.369000

>  <IUPAC Name>
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)N1CC(CC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)C(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC=C5)N)O

>  <InChI Std. ID>
InChI=1S/C60H81N11O16/c1-32(2)48(67-54(80)42(29-47(75)76)65-58(84)50(35(6)72)69-55(81)44-23-16-24-70(44)59(85)49(33(3)4)68-52(78)40(61)25-36-17-10-7-11-18-36)57(83)62-30-46(74)71-31-39(73)28-45(71)56(82)64-41(26-37-19-12-8-13-20-37)53(79)63-34(5)51(77)66-43(60(86)87)27-38-21-14-9-15-22-38/h7-15,17-22,32-35,39-45,48-50,72-73H,16,23-31,61H2,1-6H3,(H,62,83)(H,63,79)(H,64,82)(H,65,84)(H,66,77)(H,67,80)(H,68,78)(H,69,81)(H,75,76)(H,86,87)/t34-,35+,39+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1

>  <InChI Key>
ADMAZQATDKMRSV-UVHAUATQSA-N

