
 CHEMBL2170402

124127  0  0  0  0  0  0  0  0999 V2000
   -1.4888   -7.1125   -4.8698 C   0  0  0  0  0
   -0.5816   -6.1815   -4.0782 C   0  0  0  0  0
   -1.1527   -4.7612   -4.0262 C   0  0  0  0  0
   -0.3916   -3.8595   -3.1290 N   0  0  0  0  0
    0.8821   -3.4285   -3.7684 C   0  0  0  0  0
    1.7400   -2.6354   -2.7814 C   0  0  0  0  0
    1.4610   -1.4652   -2.5007 O   0  0  0  0  0
    2.8237   -3.1680   -2.1529 N   0  0  0  0  0
    3.5212   -4.4621   -2.2871 C   0  0  0  0  0
    2.6192   -5.6615   -1.9589 C   0  0  0  0  0
    3.3881   -6.9010   -1.5627 C   0  0  0  0  0
    3.6967   -7.1453   -0.2175 C   0  0  0  0  0
    4.4042   -8.2912    0.1488 C   0  0  0  0  0
    4.8145   -9.1999   -0.8244 C   0  0  0  0  0
    4.5183   -8.9632   -2.1653 C   0  0  0  0  0
    3.8080   -7.8197   -2.5337 C   0  0  0  0  0
    4.1619   -4.5335   -3.6881 C   0  0  0  0  0
    3.6085   -5.1247   -4.6234 O   0  0  0  0  0
    5.2888   -3.8368   -4.0094 N   0  0  0  0  0
    6.3720   -3.2677   -3.1933 C   0  0  0  0  0
    5.9423   -2.2544   -2.1273 C   0  0  0  0  0
    7.1175   -1.3681   -1.6987 C   0  0  0  0  0
    6.7088   -0.3583   -0.6291 C   0  0  0  0  0
    7.8779    0.4180   -0.2271 N   0  0  0  0  0
    8.1861    1.4854   -0.8571 C   0  0  0  0  0
    7.6052    2.0799   -1.9212 N   0  0  0  0  0
    9.2754    2.1897   -0.4815 N   0  0  0  0  0
    7.1852   -4.4397   -2.6120 C   0  0  0  0  0
    6.7623   -5.0980   -1.6581 O   0  0  0  0  0
    8.3458   -4.8618   -3.1902 N   0  0  0  0  0
    9.1487   -4.3113   -4.2965 C   0  0  0  0  0
    8.4333   -4.2791   -5.6555 C   0  0  0  0  0
    9.3992   -4.1737   -6.8159 C   0  0  0  0  0
    9.9640   -5.3224   -7.3849 C   0  0  0  0  0
   10.8773   -5.2137   -8.4359 C   0  0  0  0  0
   11.2375   -3.9597   -8.9250 C   0  0  0  0  0
   10.6815   -2.8110   -8.3670 C   0  0  0  0  0
    9.7656   -2.9178   -7.3205 C   0  0  0  0  0
    9.7248   -2.9564   -3.8483 C   0  0  0  0  0
    9.4023   -1.8743   -4.3255 O   0  0  0  0  0
   10.6159   -3.0177   -2.8126 N   0  0  0  0  0
   -1.2039   -2.7470   -2.8220 N   0  0  0  0  0
   -1.7572   -2.4674   -1.5965 C   0  0  0  0  0
   -2.5386   -1.5096   -1.5242 O   0  0  0  0  0
   -1.3353   -3.2153   -0.3142 C   0  0  0  0  0
   -1.2324   -4.7423   -0.4453 C   0  0  0  0  0
   -1.2182   -5.4645    0.8853 C   0  0  0  0  0
   -2.4037   -5.9622    1.4410 C   0  0  0  0  0
   -2.3844   -6.6136    2.6760 C   0  0  0  0  0
   -1.1841   -6.7710    3.3671 C   0  0  0  0  0
   -0.0002   -6.2769    2.8253 C   0  0  0  0  0
   -0.0164   -5.6293    1.5898 C   0  0  0  0  0
   -0.0995   -2.6058    0.1878 N   0  0  0  0  0
    0.0572   -1.5217    1.0073 C   0  0  0  0  0
    1.2069   -1.1157    1.2018 O   0  0  0  0  0
   -1.1640   -0.8716    1.6770 C   0  0  0  0  0
   -1.2952   -1.2470    3.1048 N   0  0  0  0  0
   -1.4814   -2.6995    3.2831 C   0  0  0  0  0
   -1.7495   -3.0995    4.7492 C   0  0  0  0  0
   -2.9005   -2.3925    5.3317 N   0  0  0  0  0
   -2.7006   -0.9443    5.1704 C   0  0  0  0  0
   -2.4430   -0.5338    3.7032 C   0  0  0  0  0
   -1.0650   -8.1213   -4.8968 H   0  0  0  0  0
   -1.6047   -6.7637   -5.9008 H   0  0  0  0  0
   -2.4820   -7.1750   -4.4135 H   0  0  0  0  0
    0.4076   -6.1860   -4.5464 H   0  0  0  0  0
   -0.4690   -6.5783   -3.0624 H   0  0  0  0  0
   -2.1826   -4.8408   -3.6508 H   0  0  0  0  0
   -1.2236   -4.3375   -5.0367 H   0  0  0  0  0
    0.6928   -2.7874   -4.6386 H   0  0  0  0  0
    1.4382   -4.2858   -4.1328 H   0  0  0  0  0
    3.2366   -2.5006   -1.5103 H   0  0  0  0  0
    4.3186   -4.4394   -1.5422 H   0  0  0  0  0
    1.9631   -5.9208   -2.7924 H   0  0  0  0  0
    1.9517   -5.3980   -1.1300 H   0  0  0  0  0
    3.3872   -6.4472    0.5569 H   0  0  0  0  0
    4.6360   -8.4741    1.1948 H   0  0  0  0  0
    5.3654  -10.0913   -0.5377 H   0  0  0  0  0
    4.8383   -9.6708   -2.9254 H   0  0  0  0  0
    3.5819   -7.6531   -3.5853 H   0  0  0  0  0
    5.5237   -3.9990   -4.9815 H   0  0  0  0  0
    6.9808   -2.7199   -3.9111 H   0  0  0  0  0
    5.5497   -2.7509   -1.2356 H   0  0  0  0  0
    5.1502   -1.6121   -2.5300 H   0  0  0  0  0
    7.5103   -0.8347   -2.5724 H   0  0  0  0  0
    7.9348   -1.9906   -1.3145 H   0  0  0  0  0
    6.3372   -0.8902    0.2545 H   0  0  0  0  0
    5.8797    0.2720   -0.9694 H   0  0  0  0  0
    6.6713    1.7565   -2.1343 H   0  0  0  0  0
    7.6310    3.0910   -1.8578 H   0  0  0  0  0
    9.7987    1.6650    0.2122 H   0  0  0  0  0
    9.8631    2.4333   -1.2690 H   0  0  0  0  0
    8.7150   -5.6816   -2.7215 H   0  0  0  0  0
   10.0036   -4.9971   -4.3768 H   0  0  0  0  0
    7.7228   -3.4502   -5.7295 H   0  0  0  0  0
    7.8354   -5.1917   -5.7818 H   0  0  0  0  0
    9.6964   -6.3112   -7.0192 H   0  0  0  0  0
   11.3096   -6.1087   -8.8759 H   0  0  0  0  0
   11.9506   -3.8747   -9.7411 H   0  0  0  0  0
   10.9610   -1.8299   -8.7435 H   0  0  0  0  0
    9.3457   -2.0064   -6.8968 H   0  0  0  0  0
   10.7263   -3.8486   -2.2481 H   0  0  0  0  0
   10.9396   -2.1377   -2.4298 H   0  0  0  0  0
   -1.4965   -2.1153   -3.5650 H   0  0  0  0  0
   -2.1379   -3.0161    0.4024 H   0  0  0  0  0
   -0.3202   -5.0359   -0.9716 H   0  0  0  0  0
   -2.0700   -5.1238   -1.0430 H   0  0  0  0  0
   -3.3511   -5.8452    0.9201 H   0  0  0  0  0
   -3.3089   -6.9942    3.1029 H   0  0  0  0  0
   -1.1732   -7.2708    4.3320 H   0  0  0  0  0
    0.9351   -6.3859    3.3681 H   0  0  0  0  0
    0.9142   -5.2336    1.1903 H   0  0  0  0  0
    0.7563   -2.8236   -0.3057 H   0  0  0  0  0
   -2.0820   -1.0732    1.1201 H   0  0  0  0  0
   -0.9990    0.2116    1.6035 H   0  0  0  0  0
   -0.5736   -3.2190    2.9665 H   0  0  0  0  0
   -2.3175   -3.0550    2.6694 H   0  0  0  0  0
   -1.9434   -4.1757    4.7976 H   0  0  0  0  0
   -0.8540   -2.9082    5.3537 H   0  0  0  0  0
   -2.9567   -2.6149    6.3238 H   0  0  0  0  0
   -3.5959   -0.4279    5.5333 H   0  0  0  0  0
   -1.8629   -0.6173    5.7990 H   0  0  0  0  0
   -3.3556   -0.7206    3.1205 H   0  0  0  0  0
   -2.2541    0.5460    3.6785 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  3  1  0  0  0
  2 66  1  0  0  0
  2 67  1  0  0  0
  3  4  1  0  0  0
  3 68  1  0  0  0
  3 69  1  0  0  0
  4 42  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 70  1  0  0  0
  5 71  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 72  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 10 75  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 76  1  0  0  0
 13 14  2  0  0  0
 13 77  1  0  0  0
 14 15  1  0  0  0
 14 78  1  0  0  0
 15 16  2  0  0  0
 15 79  1  0  0  0
 16 80  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 81  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 21 22  1  0  0  0
 21 83  1  0  0  0
 21 84  1  0  0  0
 22 23  1  0  0  0
 22 85  1  0  0  0
 22 86  1  0  0  0
 23 24  1  0  0  0
 23 87  1  0  0  0
 23 88  1  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 89  1  0  0  0
 26 90  1  0  0  0
 27 91  1  0  0  0
 27 92  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 93  1  0  0  0
 31 39  1  0  0  0
 31 32  1  0  0  0
 31 94  1  0  0  0
 32 33  1  0  0  0
 32 95  1  0  0  0
 32 96  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 97  1  0  0  0
 35 36  2  0  0  0
 35 98  1  0  0  0
 36 37  1  0  0  0
 36 99  1  0  0  0
 37 38  2  0  0  0
 37100  1  0  0  0
 38101  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41102  1  0  0  0
 41103  1  0  0  0
 42 43  1  0  0  0
 42104  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 53  1  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 46 47  1  0  0  0
 46106  1  0  0  0
 46107  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48108  1  0  0  0
 49 50  2  0  0  0
 49109  1  0  0  0
 50 51  1  0  0  0
 50110  1  0  0  0
 51 52  2  0  0  0
 51111  1  0  0  0
 52112  1  0  0  0
 53 54  1  0  0  0
 53113  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 57  1  0  0  0
 56114  1  0  0  0
 56115  1  0  0  0
 57 62  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58116  1  0  0  0
 58117  1  0  0  0
 59 60  1  0  0  0
 59118  1  0  0  0
 59119  1  0  0  0
 60 61  1  0  0  0
 60120  1  0  0  0
 61 62  1  0  0  0
 61121  1  0  0  0
 61122  1  0  0  0
 62123  1  0  0  0
 62124  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2170402

>  <PubChem CID>
71456975

>  <Formula>
C44H62N12O6

>  <Molecular Weight>
855.058000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[2-[[[(2S)-3-phenyl-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-propylamino]acetyl]amino]propanoyl]amino]pentanamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCN(CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CN4CCNCC4

>  <Isomeric SMILES>
CCCN(CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CN4CCNCC4

>  <InChI Std. ID>
InChI=1S/C44H62N12O6/c1-2-23-56(54-43(62)37(28-33-17-10-5-11-18-33)51-38(57)29-55-24-21-48-22-25-55)30-39(58)50-36(27-32-15-8-4-9-16-32)42(61)52-34(19-12-20-49-44(46)47)41(60)53-35(40(45)59)26-31-13-6-3-7-14-31/h3-11,13-18,34-37,48H,2,12,19-30H2,1H3,(H2,45,59)(H,50,58)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H4,46,47,49)/t34-,35-,36-,37-/m0/s1

>  <InChI Key>
QOWHQKBNROMXRT-BQYLNSIHSA-N

