
 CHEMBL1672379

127128  0  0  0  0  0  0  0  0999 V2000
   10.8755  -19.1826   -7.8515 C   0  0  0  0  0
    9.6227  -18.8930   -8.6708 C   0  0  0  0  0
    8.6284  -20.0474   -8.4876 C   0  0  0  0  0
    8.9124  -17.5820   -8.2861 C   0  0  0  0  0
    9.6585  -16.2604   -8.5540 C   0  0  0  0  0
    8.6297  -15.1059   -8.5260 C   0  0  0  0  0
    7.4227  -15.2936   -8.6619 O   0  0  0  0  0
    9.1784  -13.8430   -8.4452 N   0  0  0  0  0
    8.3509  -12.6411   -8.3413 C   0  0  0  0  0
    7.3953  -12.4943   -9.5232 C   0  0  0  0  0
    7.6255  -12.5663   -6.9704 C   0  0  0  0  0
    7.7142  -13.4418   -6.1097 O   0  0  0  0  0
    6.9195  -11.4009   -6.7625 N   0  0  0  0  0
    6.1139  -11.1529   -5.5677 C   0  0  0  0  0
    6.9625  -11.0318   -4.3033 C   0  0  0  0  0
    5.3914   -9.8143   -5.7907 C   0  0  0  0  0
    6.0327   -8.7704   -5.9607 O   0  0  0  0  0
    4.0220   -9.7988   -5.8872 N   0  0  0  0  0
    3.0921  -10.9129   -5.8124 C   0  0  0  0  0
    1.7316  -10.3191   -6.1722 C   0  0  0  0  0
    1.8798   -8.8306   -5.8640 C   0  0  0  0  0
    3.3407   -8.5513   -6.1972 C   0  0  0  0  0
    3.5270   -8.2237   -7.6941 C   0  0  0  0  0
    3.6452   -9.0770   -8.5728 O   0  0  0  0  0
    3.5163   -6.8810   -7.9905 N   0  0  0  0  0
    3.6972   -6.4013   -9.3606 C   0  0  0  0  0
    2.9375   -5.0794   -9.5541 C   0  0  0  0  0
    1.4372   -5.2329   -9.3044 C   0  0  0  0  0
    0.7476   -3.8942   -9.3869 C   0  0  0  0  0
    0.7025   -3.1104   -8.4469 O   0  0  0  0  0
    0.2004   -3.5859  -10.5882 N   0  0  0  0  0
    5.2055   -6.2329   -9.6594 C   0  0  0  0  0
    5.7029   -5.1603   -9.9919 O   0  0  0  0  0
    5.9567   -7.3906   -9.5807 N   0  0  0  0  0
    7.4147   -7.3531   -9.6853 C   0  0  0  0  0
    8.0584   -7.0986   -8.3139 C   0  0  0  0  0
    9.5936   -7.0127   -8.3467 C   0  0  0  0  0
   10.1176   -6.0614   -9.4187 C   0  0  0  0  0
   11.5650   -5.9615   -9.3232 N   0  0  0  0  0
   12.0992   -4.9035   -8.8497 C   0  0  0  0  0
   11.5340   -3.7907   -8.3314 N   0  0  0  0  0
   13.4412   -4.7840   -8.8371 N   0  0  0  0  0
    7.9377   -8.6712  -10.2748 C   0  0  0  0  0
    8.1895   -9.6476   -9.5739 O   0  0  0  0  0
    8.0229   -8.6861  -11.6496 N   0  0  0  0  0
    8.6147   -9.8120  -12.3827 C   0  0  0  0  0
    7.6700  -10.3711  -13.4570 C   0  0  0  0  0
    6.4582  -11.0895  -12.9025 C   0  0  0  0  0
    5.4535  -10.3858  -12.2205 C   0  0  0  0  0
    4.3608  -11.0530  -11.6674 C   0  0  0  0  0
    4.2404  -12.4309  -11.8190 C   0  0  0  0  0
    5.2130  -13.1406  -12.5203 C   0  0  0  0  0
    6.3185  -12.4755  -13.0564 C   0  0  0  0  0
    9.8609   -9.2597  -13.0656 C   0  0  0  0  0
    9.8962   -8.2830  -13.8003 O   0  0  0  0  0
   10.9912   -9.9165  -12.7480 O   0  0  0  0  0
   10.6901  -15.9976   -7.5460 N   0  0  0  0  0
   12.0332  -15.9879   -7.8273 C   0  0  0  0  0
   12.4704  -16.0861   -8.9742 O   0  0  0  0  0
   12.9747  -15.8191   -6.6135 C   0  0  0  0  0
   12.6003  -16.7318   -5.4365 C   0  0  0  0  0
   13.5729  -16.6098   -4.3973 O   0  0  0  0  0
   14.3810  -16.1351   -7.0087 N   0  0  0  0  0
   11.7088  -18.5568   -8.1742 H   0  0  0  0  0
   11.2015  -20.2200   -7.9840 H   0  0  0  0  0
   10.7011  -19.0184   -6.7846 H   0  0  0  0  0
    9.9000  -18.8515   -9.7311 H   0  0  0  0  0
    8.2839  -20.1087   -7.4485 H   0  0  0  0  0
    9.0830  -21.0072   -8.7520 H   0  0  0  0  0
    7.7489  -19.9092   -9.1259 H   0  0  0  0  0
    8.6148  -17.6186   -7.2299 H   0  0  0  0  0
    7.9780  -17.5700   -8.8610 H   0  0  0  0  0
   10.1003  -16.2734   -9.5581 H   0  0  0  0  0
   10.1846  -13.7512   -8.3999 H   0  0  0  0  0
    9.0625  -11.8059   -8.3524 H   0  0  0  0  0
    6.6682  -13.3065   -9.5833 H   0  0  0  0  0
    7.9605  -12.4818  -10.4589 H   0  0  0  0  0
    6.8016  -11.5802   -9.4611 H   0  0  0  0  0
    7.0082  -10.6488   -7.4423 H   0  0  0  0  0
    5.4150  -11.9856   -5.4538 H   0  0  0  0  0
    7.7213  -10.2479   -4.4043 H   0  0  0  0  0
    7.4827  -11.9657   -4.0730 H   0  0  0  0  0
    6.3346  -10.7790   -3.4417 H   0  0  0  0  0
    3.1063  -11.3024   -4.7900 H   0  0  0  0  0
    3.3875  -11.7058   -6.5073 H   0  0  0  0  0
    1.5319  -10.4565   -7.2414 H   0  0  0  0  0
    0.9118  -10.7847   -5.6177 H   0  0  0  0  0
    1.1734   -8.2151   -6.4282 H   0  0  0  0  0
    1.7043   -8.6636   -4.7938 H   0  0  0  0  0
    3.7478   -7.7351   -5.5889 H   0  0  0  0  0
    3.7399   -6.2319   -7.2428 H   0  0  0  0  0
    3.3053   -7.1460  -10.0642 H   0  0  0  0  0
    3.1005   -4.7042  -10.5728 H   0  0  0  0  0
    3.3448   -4.3122   -8.8802 H   0  0  0  0  0
    1.2318   -5.6385   -8.3084 H   0  0  0  0  0
    0.9957   -5.9272  -10.0294 H   0  0  0  0  0
    0.1296   -4.2481  -11.3558 H   0  0  0  0  0
   -0.2970   -2.7081  -10.6697 H   0  0  0  0  0
    5.5107   -8.2462   -9.2486 H   0  0  0  0  0
    7.6727   -6.5362  -10.3684 H   0  0  0  0  0
    7.7788   -7.8955   -7.6165 H   0  0  0  0  0
    7.6610   -6.1691   -7.8923 H   0  0  0  0  0
   10.0218   -8.0108   -8.5073 H   0  0  0  0  0
    9.9448   -6.6953   -7.3576 H   0  0  0  0  0
    9.6020   -5.0977   -9.3631 H   0  0  0  0  0
    9.8961   -6.4619  -10.4149 H   0  0  0  0  0
   10.5713   -3.9059   -8.0406 H   0  0  0  0  0
   12.0871   -3.3958   -7.5805 H   0  0  0  0  0
   13.8515   -5.5514   -9.3638 H   0  0  0  0  0
   13.7442   -3.8960   -9.2212 H   0  0  0  0  0
    7.8927   -7.8188  -12.1620 H   0  0  0  0  0
    8.9143  -10.5982  -11.6830 H   0  0  0  0  0
    8.2317  -11.0609  -14.1021 H   0  0  0  0  0
    7.3198   -9.5694  -14.1214 H   0  0  0  0  0
    5.5182   -9.3079  -12.0975 H   0  0  0  0  0
    3.6122  -10.4977  -11.1087 H   0  0  0  0  0
    3.3922  -12.9530  -11.3837 H   0  0  0  0  0
    5.1188  -14.2172  -12.6346 H   0  0  0  0  0
    7.0727  -13.0548  -13.5843 H   0  0  0  0  0
   11.7096   -9.3903  -13.1589 H   0  0  0  0  0
   10.3554  -15.7281   -6.6271 H   0  0  0  0  0
   12.9529  -14.7702   -6.2991 H   0  0  0  0  0
   12.5629  -17.7831   -5.7401 H   0  0  0  0  0
   11.6265  -16.4680   -5.0135 H   0  0  0  0  0
   14.4275  -16.5088   -4.8673 H   0  0  0  0  0
   14.3855  -17.0829   -7.3989 H   0  0  0  0  0
   14.5955  -15.5548   -7.8260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 64  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 67  1  0  0  0
  3 68  1  0  0  0
  3 69  1  0  0  0
  3 70  1  0  0  0
  4  5  1  0  0  0
  4 71  1  0  0  0
  4 72  1  0  0  0
  5 57  1  0  0  0
  5  6  1  0  0  0
  5 73  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 74  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 75  1  0  0  0
 10 76  1  0  0  0
 10 77  1  0  0  0
 10 78  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 80  1  0  0  0
 15 81  1  0  0  0
 15 82  1  0  0  0
 15 83  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 84  1  0  0  0
 19 85  1  0  0  0
 20 21  1  0  0  0
 20 86  1  0  0  0
 20 87  1  0  0  0
 21 22  1  0  0  0
 21 88  1  0  0  0
 21 89  1  0  0  0
 22 23  1  0  0  0
 22 90  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 91  1  0  0  0
 26 32  1  0  0  0
 26 27  1  0  0  0
 26 92  1  0  0  0
 27 28  1  0  0  0
 27 93  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 31  1  0  0  0
 29 30  2  0  0  0
 31 97  1  0  0  0
 31 98  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 99  1  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35100  1  0  0  0
 36 37  1  0  0  0
 36101  1  0  0  0
 36102  1  0  0  0
 37 38  1  0  0  0
 37103  1  0  0  0
 37104  1  0  0  0
 38 39  1  0  0  0
 38105  1  0  0  0
 38106  1  0  0  0
 39 40  2  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 41107  1  0  0  0
 41108  1  0  0  0
 42109  1  0  0  0
 42110  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45111  1  0  0  0
 46 54  1  0  0  0
 46 47  1  0  0  0
 46112  1  0  0  0
 47 48  1  0  0  0
 47113  1  0  0  0
 47114  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49115  1  0  0  0
 50 51  2  0  0  0
 50116  1  0  0  0
 51 52  1  0  0  0
 51117  1  0  0  0
 52 53  2  0  0  0
 52118  1  0  0  0
 53119  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56120  1  0  0  0
 57 58  1  0  0  0
 57121  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 63  1  0  0  0
 60 61  1  0  0  0
 60122  1  0  0  0
 61 62  1  0  0  0
 61123  1  0  0  0
 61124  1  0  0  0
 62125  1  0  0  0
 63126  1  0  0  0
 63127  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672379

>  <PubChem CID>
53318788

>  <Formula>
C40H64N12O11

>  <Molecular Weight>
889.025000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-5.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C40H64N12O11/c1-21(2)18-28(50-33(56)25(41)20-53)36(59)46-22(3)32(55)47-23(4)38(61)52-17-9-13-30(52)37(60)49-27(14-15-31(42)54)35(58)48-26(12-8-16-45-40(43)44)34(57)51-29(39(62)63)19-24-10-6-5-7-11-24/h5-7,10-11,21-23,25-30,53H,8-9,12-20,41H2,1-4H3,(H2,42,54)(H,46,59)(H,47,55)(H,48,58)(H,49,60)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t22-,23-,25-,26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
NHCZEDDUCRWXKT-CJKZIAQFSA-N

