
 CHEMBL335054

128128  0  0  0  0  0  0  0  0999 V2000
    1.7816    1.8738   -2.9838 C   0  0  0  0  0
    2.8701    1.2681   -2.0922 C   0  0  0  0  0
    3.5567    0.1459   -2.8594 C   0  0  0  0  0
    3.8589    2.3633   -1.6575 C   0  0  0  0  0
    4.7956    2.0166   -0.4892 C   0  0  0  0  0
    5.9058    0.9911   -0.8226 C   0  0  0  0  0
    6.8369    1.2539   -1.5838 O   0  0  0  0  0
    5.8085   -0.2117   -0.1435 N   0  0  0  0  0
    6.7662   -1.2982   -0.3665 C   0  0  0  0  0
    6.8323   -2.2521    0.8384 C   0  0  0  0  0
    7.4341   -1.6584    2.1064 C   0  0  0  0  0
    9.2077   -1.2571    1.9788 S   0  0  0  0  0
    9.8891   -2.9207    1.7577 C   0  0  0  0  0
    6.3170   -2.1690   -1.5550 C   0  0  0  0  0
    5.1542   -2.5238   -1.7336 O   0  0  0  0  0
    7.3143   -2.6591   -2.3486 N   0  0  0  0  0
    5.4915    3.2463   -0.1054 N   0  0  0  0  0
    5.1193    4.0223    0.9616 C   0  0  0  0  0
    4.2619    3.6756    1.7695 O   0  0  0  0  0
    5.9754    5.2714    1.1608 C   0  0  0  0  0
    6.2145    5.9917   -0.0902 N   0  0  0  0  0
    7.3375    6.7144   -0.4044 C   0  0  0  0  0
    7.2305    7.6556   -1.1932 O   0  0  0  0  0
    8.7023    6.2383    0.1316 C   0  0  0  0  0
    9.2453    5.0661   -0.7207 C   0  0  0  0  0
    9.4685    5.4357   -2.1905 C   0  0  0  0  0
   10.5305    4.4821   -0.1290 C   0  0  0  0  0
    9.6257    7.3582    0.2485 N   0  0  0  0  0
   10.3785    7.5353    1.3932 C   0  0  0  0  0
   10.3696    6.7139    2.3096 O   0  0  0  0  0
   11.3061    8.7560    1.3780 C   0  0  0  0  0
   11.8345    9.1112    2.7808 C   0  0  0  0  0
   10.8516    9.6372    3.7921 C   0  0  0  0  0
   10.2426    8.7638    4.7032 C   0  0  0  0  0
    9.4211    9.2550    5.7162 C   0  0  0  0  0
    9.2032   10.6255    5.8303 C   0  0  0  0  0
    9.7936   11.5029    4.9217 C   0  0  0  0  0
   10.6097   11.0117    3.9016 C   0  0  0  0  0
   12.4567    8.3565    0.5677 N   0  0  0  0  0
   12.6436    8.6144   -0.7633 C   0  0  0  0  0
   11.7672    9.0794   -1.4842 O   0  0  0  0  0
   14.0773    8.2626   -1.2367 C   0  0  0  0  0
   14.0914    8.1636   -2.7693 C   0  0  0  0  0
   15.3296    7.6114   -3.2295 O   0  0  0  0  0
   15.1067    9.2200   -0.7720 N   0  0  0  0  0
   15.4520    9.3808    0.5485 C   0  0  0  0  0
   14.6873    9.0549    1.4570 O   0  0  0  0  0
   16.8723    9.9494    0.8340 C   0  0  0  0  0
   17.0565   11.3744    0.3234 C   0  0  0  0  0
   17.5016   11.5079   -1.1033 C   0  0  0  0  0
   18.3129   12.3216   -1.5129 O   0  0  0  0  0
   16.8290   10.7535   -1.9916 O   0  0  0  0  0
   17.0273    9.9587    2.2963 N   0  0  0  0  0
   17.0186    8.7874    3.0399 C   0  0  0  0  0
   17.1341    7.6776    2.5338 O   0  0  0  0  0
   16.7750    9.0674    4.5460 C   0  0  0  0  0
   16.6518    7.8278    5.4457 C   0  0  0  0  0
   17.7484    6.7572    5.4195 C   0  0  0  0  0
   19.1670    7.1888    5.7828 C   0  0  0  0  0
   19.2924    7.7293    7.2056 C   0  0  0  0  0
   20.6646    8.1501    7.4590 N   0  0  0  0  0
   17.7490   10.0797    5.0086 N   0  0  0  0  0
    1.2041    2.6269   -2.4383 H   0  0  0  0  0
    1.0820    1.1022   -3.3233 H   0  0  0  0  0
    2.2156    2.3504   -3.8695 H   0  0  0  0  0
    2.3827    0.8461   -1.2046 H   0  0  0  0  0
    4.2177    0.5323   -3.6421 H   0  0  0  0  0
    2.8307   -0.5283   -3.3245 H   0  0  0  0  0
    4.1501   -0.4540   -2.1793 H   0  0  0  0  0
    3.2694    3.2407   -1.3529 H   0  0  0  0  0
    4.4499    2.6918   -2.5229 H   0  0  0  0  0
    4.2107    1.6611    0.3662 H   0  0  0  0  0
    4.8939   -0.4751    0.2042 H   0  0  0  0  0
    7.7474   -0.8688   -0.5951 H   0  0  0  0  0
    7.3733   -3.1669    0.5644 H   0  0  0  0  0
    5.8126   -2.5854    1.0783 H   0  0  0  0  0
    7.3059   -2.3642    2.9348 H   0  0  0  0  0
    6.8996   -0.7455    2.3876 H   0  0  0  0  0
    9.7503   -3.2505    0.7249 H   0  0  0  0  0
    9.4187   -3.6334    2.4402 H   0  0  0  0  0
   10.9617   -2.8976    1.9678 H   0  0  0  0  0
    8.2339   -2.2374   -2.3653 H   0  0  0  0  0
    7.0231   -3.1820   -3.1651 H   0  0  0  0  0
    6.2272    3.5740   -0.7263 H   0  0  0  0  0
    6.9015    4.9570    1.6418 H   0  0  0  0  0
    5.4526    5.9634    1.8289 H   0  0  0  0  0
    5.3888    6.3930   -0.5224 H   0  0  0  0  0
    8.5473    5.8680    1.1452 H   0  0  0  0  0
    8.4949    4.2648   -0.7049 H   0  0  0  0  0
   10.1267    6.3033   -2.2975 H   0  0  0  0  0
    8.5192    5.6617   -2.6870 H   0  0  0  0  0
    9.9231    4.6001   -2.7342 H   0  0  0  0  0
   11.3622    5.1916   -0.1879 H   0  0  0  0  0
   10.8268    3.5775   -0.6709 H   0  0  0  0  0
   10.3850    4.2050    0.9201 H   0  0  0  0  0
    9.7093    8.0174   -0.5235 H   0  0  0  0  0
   10.7969    9.6066    0.9123 H   0  0  0  0  0
   12.6199    9.8727    2.6744 H   0  0  0  0  0
   12.3546    8.2459    3.2177 H   0  0  0  0  0
   10.4263    7.6919    4.6449 H   0  0  0  0  0
    8.9675    8.5663    6.4238 H   0  0  0  0  0
    8.5793   11.0097    6.6323 H   0  0  0  0  0
    9.6315   12.5728    5.0183 H   0  0  0  0  0
   11.0844   11.7111    3.2174 H   0  0  0  0  0
   13.3075    8.1541    1.0967 H   0  0  0  0  0
   14.3521    7.2863   -0.8156 H   0  0  0  0  0
   13.9522    9.1415   -3.2434 H   0  0  0  0  0
   13.2938    7.5008   -3.1210 H   0  0  0  0  0
   15.9797    8.3300   -3.2831 H   0  0  0  0  0
   15.8417    9.4303   -1.4395 H   0  0  0  0  0
   17.6079    9.2524    0.4166 H   0  0  0  0  0
   17.8532   11.8515    0.9126 H   0  0  0  0  0
   16.1517   11.9765    0.4644 H   0  0  0  0  0
   17.1189   11.1440   -2.8499 H   0  0  0  0  0
   16.7773   10.7900    2.8239 H   0  0  0  0  0
   15.7949    9.5639    4.5938 H   0  0  0  0  0
   15.7149    7.3218    5.1717 H   0  0  0  0  0
   16.4991    8.1566    6.4823 H   0  0  0  0  0
   17.7734    6.2853    4.4318 H   0  0  0  0  0
   17.4450    5.9586    6.1099 H   0  0  0  0  0
   19.5371    7.9126    5.0505 H   0  0  0  0  0
   19.8181    6.3099    5.6832 H   0  0  0  0  0
   19.0162    6.9519    7.9262 H   0  0  0  0  0
   18.6270    8.5809    7.3693 H   0  0  0  0  0
   20.9350    8.8835    6.8057 H   0  0  0  0  0
   20.7325    8.5536    8.3922 H   0  0  0  0  0
   18.6901    9.7603    4.7820 H   0  0  0  0  0
   17.7044   10.1522    6.0233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  1 65  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 66  1  0  0  0
  3 67  1  0  0  0
  3 68  1  0  0  0
  3 69  1  0  0  0
  4  5  1  0  0  0
  4 70  1  0  0  0
  4 71  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 72  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 73  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 74  1  0  0  0
 10 11  1  0  0  0
 10 75  1  0  0  0
 10 76  1  0  0  0
 11 12  1  0  0  0
 11 77  1  0  0  0
 11 78  1  0  0  0
 12 13  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 13 81  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 82  1  0  0  0
 16 83  1  0  0  0
 17 18  1  0  0  0
 17 84  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 85  1  0  0  0
 20 86  1  0  0  0
 21 22  1  0  0  0
 21 87  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 88  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 89  1  0  0  0
 26 90  1  0  0  0
 26 91  1  0  0  0
 26 92  1  0  0  0
 27 93  1  0  0  0
 27 94  1  0  0  0
 27 95  1  0  0  0
 28 29  1  0  0  0
 28 96  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 39  1  0  0  0
 31 32  1  0  0  0
 31 97  1  0  0  0
 32 33  1  0  0  0
 32 98  1  0  0  0
 32 99  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34100  1  0  0  0
 35 36  2  0  0  0
 35101  1  0  0  0
 36 37  1  0  0  0
 36102  1  0  0  0
 37 38  2  0  0  0
 37103  1  0  0  0
 38104  1  0  0  0
 39 40  1  0  0  0
 39105  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 45  1  0  0  0
 42 43  1  0  0  0
 42106  1  0  0  0
 43 44  1  0  0  0
 43107  1  0  0  0
 43108  1  0  0  0
 44109  1  0  0  0
 45 46  1  0  0  0
 45110  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 53  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 49 50  1  0  0  0
 49112  1  0  0  0
 49113  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52114  1  0  0  0
 53 54  1  0  0  0
 53115  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 62  1  0  0  0
 56 57  1  0  0  0
 56116  1  0  0  0
 57 58  1  0  0  0
 57117  1  0  0  0
 57118  1  0  0  0
 58 59  1  0  0  0
 58119  1  0  0  0
 58120  1  0  0  0
 59 60  1  0  0  0
 59121  1  0  0  0
 59122  1  0  0  0
 60 61  1  0  0  0
 60123  1  0  0  0
 60124  1  0  0  0
 61125  1  0  0  0
 61126  1  0  0  0
 62127  1  0  0  0
 62128  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335054

>  <PubChem CID>
11766241

>  <Formula>
C40H66N10O11S

>  <Molecular Weight>
895.087000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C40H66N10O11S/c1-22(2)17-27(36(57)46-26(34(43)55)14-16-62-5)45-31(52)20-44-40(61)33(23(3)4)50-38(59)28(18-24-11-7-6-8-12-24)48-39(60)30(21-51)49-37(58)29(19-32(53)54)47-35(56)25(42)13-9-10-15-41/h6-8,11-12,22-23,25-30,33,51H,9-10,13-21,41-42H2,1-5H3,(H2,43,55)(H,44,61)(H,45,52)(H,46,57)(H,47,56)(H,48,60)(H,49,58)(H,50,59)(H,53,54)/t25-,26-,27-,28-,29-,30-,33-/m0/s1

>  <InChI Key>
OJDODIHJSWIVJF-ODPDCLKQSA-N

