
 CHEMBL268779

154157  0  0  0  0  0  0  0  0999 V2000
    5.3417    5.8602    0.0343 C   0  0  0  0  0
    4.9035    4.4459    0.3971 C   0  0  0  0  0
    5.0505    3.4504   -0.7725 C   0  0  0  0  0
    6.5200    3.3394   -1.2100 C   0  0  0  0  0
    4.3862    2.0817   -0.4194 C   0  0  0  0  0
    4.0081    1.3676   -1.7446 C   0  0  0  0  0
    2.9152    1.5359   -2.2890 O   0  0  0  0  0
    5.0545    0.7758   -2.4131 N   0  0  0  0  0
    4.9106    0.1975   -3.7533 C   0  0  0  0  0
    5.9062    0.8515   -4.7214 C   0  0  0  0  0
    5.5525    2.3010   -5.0423 C   0  0  0  0  0
    6.4889    2.8309   -6.0902 C   0  0  0  0  0
    6.3517    2.7070   -7.2955 O   0  0  0  0  0
    7.5799    3.4171   -5.5697 O   0  0  0  0  0
    5.1889   -1.3076   -3.6114 C   0  0  0  0  0
    5.4943   -1.7885   -2.5250 O   0  0  0  0  0
    5.1308   -2.0410   -4.7878 N   0  0  0  0  0
    5.4231   -3.4875   -4.8802 C   0  0  0  0  0
    6.6404   -3.8953   -4.0402 C   0  0  0  0  0
    6.9748   -5.3517   -4.1854 C   0  0  0  0  0
    7.6726   -5.7933   -5.0888 O   0  0  0  0  0
    6.4258   -6.1680   -3.2439 N   0  0  0  0  0
    4.1512   -4.2844   -4.5169 C   0  0  0  0  0
    3.9202   -4.6396   -3.3579 O   0  0  0  0  0
    3.1820   -4.5167   -5.4565 N   0  0  0  0  0
    3.2272   -4.5213   -6.9350 C   0  0  0  0  0
    3.7068   -5.8747   -7.5098 C   0  0  0  0  0
    5.5106   -6.0636   -7.5812 S   0  0  0  0  0
    1.7809   -4.3135   -7.4683 C   0  0  0  0  0
    1.1003   -5.2764   -7.8345 O   0  0  0  0  0
    1.2538   -3.0405   -7.4667 N   0  0  0  0  0
    1.9011   -1.8017   -7.1086 C   0  0  0  0  0
    1.1808   -0.7876   -7.9747 C   0  0  0  0  0
   -0.2533   -1.3107   -8.0756 C   0  0  0  0  0
   -0.1768   -2.8095   -7.7491 C   0  0  0  0  0
   -0.9840   -3.2320   -6.4974 C   0  0  0  0  0
   -0.5658   -4.1018   -5.7320 O   0  0  0  0  0
   -2.2113   -2.6410   -6.2891 N   0  0  0  0  0
   -3.0912   -3.0110   -5.1687 C   0  0  0  0  0
   -2.7094   -2.3293   -3.8403 C   0  0  0  0  0
   -1.4092   -2.7985   -3.1780 C   0  0  0  0  0
   -1.3210   -4.3036   -2.9209 C   0  0  0  0  0
   -2.2965   -4.7022   -1.9064 N   0  0  0  0  0
   -2.3506   -5.9557   -1.6431 C   0  0  0  0  0
   -1.6695   -6.9954   -2.1768 N   0  0  0  0  0
   -3.1746   -6.4042   -0.6735 N   0  0  0  0  0
   -4.5341   -2.5780   -5.5449 C   0  0  0  0  0
   -4.7719   -1.8427   -6.5030 O   0  0  0  0  0
   -5.5156   -3.0684   -4.7096 N   0  0  0  0  0
   -6.9273   -2.8844   -5.0131 C   0  0  0  0  0
   -7.8139   -3.1969   -3.8079 C   0  0  0  0  0
   -8.9491   -3.6519   -3.9006 O   0  0  0  0  0
   -7.3174   -2.8104   -2.5935 N   0  0  0  0  0
    5.1965    1.3055    0.5311 N   0  0  0  0  0
    4.6718    0.8660    1.7431 C   0  0  0  0  0
    3.4770    0.9457    2.0079 O   0  0  0  0  0
    5.7228    0.2639    2.7082 C   0  0  0  0  0
    5.1872    0.0117    4.1327 C   0  0  0  0  0
    4.7770    1.2227    4.9334 C   0  0  0  0  0
    4.9120    2.5580    4.6032 C   0  0  0  0  0
    4.3121    3.3114    5.5779 N   0  0  0  0  0
    3.8196    2.5030    6.5729 C   0  0  0  0  0
    3.1245    2.8363    7.7427 C   0  0  0  0  0
    2.7524    1.7939    8.5961 C   0  0  0  0  0
    3.0708    0.4738    8.2904 C   0  0  0  0  0
    3.7519    0.1574    7.1067 C   0  0  0  0  0
    4.1284    1.1897    6.2194 C   0  0  0  0  0
    6.1878   -0.9874    2.0837 N   0  0  0  0  0
    7.4099   -1.5361    2.3861 C   0  0  0  0  0
    8.2266   -0.9680    3.1033 O   0  0  0  0  0
    7.6972   -2.8594    1.6915 C   0  0  0  0  0
    8.0431   -4.0464    2.6209 C   0  0  0  0  0
    6.8736   -4.3781    3.5748 C   0  0  0  0  0
    7.1893   -5.4887    4.5839 C   0  0  0  0  0
    8.4695   -5.2001    5.3596 C   0  0  0  0  0
    9.6512   -4.9517    4.4284 C   0  0  0  0  0
    9.3496   -3.8378    3.4192 C   0  0  0  0  0
    8.2845   -5.4925    1.4697 S   0  0  0  0  0
    5.0947    6.5519    0.8451 H   0  0  0  0  0
    4.8382    6.2070   -0.8740 H   0  0  0  0  0
    6.4224    5.9173   -0.1271 H   0  0  0  0  0
    3.8524    4.4859    0.7075 H   0  0  0  0  0
    5.4802    4.1024    1.2636 H   0  0  0  0  0
    4.4952    3.8687   -1.6240 H   0  0  0  0  0
    7.1720    3.0698   -0.3737 H   0  0  0  0  0
    6.8757    4.2905   -1.6190 H   0  0  0  0  0
    6.6670    2.6032   -2.0013 H   0  0  0  0  0
    3.4201    2.2862    0.0593 H   0  0  0  0  0
    5.7912    0.3822   -1.8383 H   0  0  0  0  0
    3.8831    0.3159   -4.1154 H   0  0  0  0  0
    5.9489    0.2892   -5.6621 H   0  0  0  0  0
    6.9218    0.8054   -4.3036 H   0  0  0  0  0
    5.6018    2.9445   -4.1589 H   0  0  0  0  0
    4.5325    2.3821   -5.4342 H   0  0  0  0  0
    8.1091    3.6902   -6.3490 H   0  0  0  0  0
    4.7261   -1.6054   -5.6036 H   0  0  0  0  0
    5.6606   -3.6608   -5.9306 H   0  0  0  0  0
    6.5020   -3.7157   -2.9708 H   0  0  0  0  0
    7.5208   -3.3109   -4.3375 H   0  0  0  0  0
    5.6979   -5.8399   -2.6128 H   0  0  0  0  0
    6.5984   -7.1629   -3.2968 H   0  0  0  0  0
    2.3727   -4.9867   -5.0540 H   0  0  0  0  0
    3.8716   -3.7148   -7.2902 H   0  0  0  0  0
    3.3752   -5.9784   -8.5493 H   0  0  0  0  0
    3.2874   -6.7155   -6.9457 H   0  0  0  0  0
    5.7042   -6.4160   -6.2999 H   0  0  0  0  0
    2.9750   -1.8153   -7.2967 H   0  0  0  0  0
    1.7210   -1.6210   -6.0435 H   0  0  0  0  0
    1.2312    0.2262   -7.5683 H   0  0  0  0  0
    1.6303   -0.7708   -8.9756 H   0  0  0  0  0
   -0.9013   -0.7510   -7.3977 H   0  0  0  0  0
   -0.6384   -1.1584   -9.0913 H   0  0  0  0  0
   -0.4997   -3.4330   -8.5891 H   0  0  0  0  0
   -2.6351   -2.0515   -7.0075 H   0  0  0  0  0
   -3.0987   -4.0954   -5.0856 H   0  0  0  0  0
   -3.5176   -2.4656   -3.1114 H   0  0  0  0  0
   -2.6377   -1.2444   -3.9990 H   0  0  0  0  0
   -1.3002   -2.2674   -2.2240 H   0  0  0  0  0
   -0.5573   -2.4845   -3.7916 H   0  0  0  0  0
   -0.3064   -4.5338   -2.5753 H   0  0  0  0  0
   -1.5032   -4.8690   -3.8347 H   0  0  0  0  0
   -1.1790   -6.7891   -3.0415 H   0  0  0  0  0
   -2.2377   -7.8275   -2.2784 H   0  0  0  0  0
   -3.5197   -5.6182   -0.1323 H   0  0  0  0  0
   -2.7079   -7.0698   -0.0668 H   0  0  0  0  0
   -5.2731   -3.8240   -4.0746 H   0  0  0  0  0
   -7.1844   -3.5606   -5.8341 H   0  0  0  0  0
   -7.1053   -1.8499   -5.3237 H   0  0  0  0  0
   -6.5346   -2.1713   -2.5340 H   0  0  0  0  0
   -7.9395   -2.8824   -1.7980 H   0  0  0  0  0
    6.1705    1.1120    0.3382 H   0  0  0  0  0
    6.5741    0.9550    2.7588 H   0  0  0  0  0
    5.9553   -0.5160    4.7148 H   0  0  0  0  0
    4.3280   -0.6703    4.0783 H   0  0  0  0  0
    5.3448    3.0467    3.7420 H   0  0  0  0  0
    4.2294    4.3182    5.5686 H   0  0  0  0  0
    2.8750    3.8649    7.9820 H   0  0  0  0  0
    2.2081    2.0193    9.5102 H   0  0  0  0  0
    2.7811   -0.3221    8.9725 H   0  0  0  0  0
    3.9858   -0.8774    6.8781 H   0  0  0  0  0
    5.4889   -1.5550    1.6134 H   0  0  0  0  0
    8.5256   -2.6571    0.9981 H   0  0  0  0  0
    6.8303   -3.1171    1.0671 H   0  0  0  0  0
    5.9731   -4.6500    3.0090 H   0  0  0  0  0
    6.6094   -3.4797    4.1477 H   0  0  0  0  0
    6.3534   -5.5895    5.2860 H   0  0  0  0  0
    7.2800   -6.4552    4.0743 H   0  0  0  0  0
    8.3169   -4.3207    5.9975 H   0  0  0  0  0
    8.6953   -6.0400    6.0266 H   0  0  0  0  0
   10.5281   -4.6716    5.0243 H   0  0  0  0  0
    9.9154   -5.8801    3.9095 H   0  0  0  0  0
    9.2844   -2.9099    3.9973 H   0  0  0  0  0
   10.2062   -3.7131    2.7446 H   0  0  0  0  0
    9.3308   -4.9892    0.7969 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  3  1  0  0  0
  2 82  1  0  0  0
  2 83  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 84  1  0  0  0
  4 85  1  0  0  0
  4 86  1  0  0  0
  4 87  1  0  0  0
  5 54  1  0  0  0
  5  6  1  0  0  0
  5 88  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 89  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 90  1  0  0  0
 10 11  1  0  0  0
 10 91  1  0  0  0
 10 92  1  0  0  0
 11 12  1  0  0  0
 11 93  1  0  0  0
 11 94  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 95  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 96  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 97  1  0  0  0
 19 20  1  0  0  0
 19 98  1  0  0  0
 19 99  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22100  1  0  0  0
 22101  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25102  1  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 26103  1  0  0  0
 27 28  1  0  0  0
 27104  1  0  0  0
 27105  1  0  0  0
 28106  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32107  1  0  0  0
 32108  1  0  0  0
 33 34  1  0  0  0
 33109  1  0  0  0
 33110  1  0  0  0
 34 35  1  0  0  0
 34111  1  0  0  0
 34112  1  0  0  0
 35 36  1  0  0  0
 35113  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38114  1  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39115  1  0  0  0
 40 41  1  0  0  0
 40116  1  0  0  0
 40117  1  0  0  0
 41 42  1  0  0  0
 41118  1  0  0  0
 41119  1  0  0  0
 42 43  1  0  0  0
 42120  1  0  0  0
 42121  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45122  1  0  0  0
 45123  1  0  0  0
 46124  1  0  0  0
 46125  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49126  1  0  0  0
 50 51  1  0  0  0
 50127  1  0  0  0
 50128  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53129  1  0  0  0
 53130  1  0  0  0
 54 55  1  0  0  0
 54131  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 68  1  0  0  0
 57 58  1  0  0  0
 57132  1  0  0  0
 58 59  1  0  0  0
 58133  1  0  0  0
 58134  1  0  0  0
 59 67  1  0  0  0
 59 60  2  0  0  0
 60 61  1  0  0  0
 60135  1  0  0  0
 61 62  1  0  0  0
 61136  1  0  0  0
 62 67  1  0  0  0
 62 63  2  0  0  0
 63 64  1  0  0  0
 63137  1  0  0  0
 64 65  2  0  0  0
 64138  1  0  0  0
 65 66  1  0  0  0
 65139  1  0  0  0
 66 67  2  0  0  0
 66140  1  0  0  0
 68 69  1  0  0  0
 68141  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 72  1  0  0  0
 71142  1  0  0  0
 71143  1  0  0  0
 72 77  1  0  0  0
 72 73  1  0  0  0
 72 78  1  0  0  0
 73 74  1  0  0  0
 73144  1  0  0  0
 73145  1  0  0  0
 74 75  1  0  0  0
 74146  1  0  0  0
 74147  1  0  0  0
 75 76  1  0  0  0
 75148  1  0  0  0
 75149  1  0  0  0
 76 77  1  0  0  0
 76150  1  0  0  0
 76151  1  0  0  0
 77152  1  0  0  0
 77153  1  0  0  0
 78154  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL268779

>  <PubChem CID>
44324596

>  <Formula>
C50H76N14O12S2

>  <Molecular Weight>
1129.364000

>  <IUPAC Name>
(4S)-5-[[(2S)-4-amino-1-[[(2R)-1-[(2R)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S

>  <InChI Std. ID>
InChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32-,33+,34-,35-,36+,41-/m0/s1

>  <InChI Key>
FEYJPDZSGSDJNY-SGYQGMJISA-N

