
 CHEMBL269292

124126  0  0  0  0  0  0  0  0999 V2000
    2.6470    4.0354   -1.9806 C   0  0  0  0  0
    3.5260    4.3319   -0.7598 C   0  0  0  0  0
    2.6841    5.0590    0.2889 C   0  0  0  0  0
    4.1487    3.0128   -0.2482 C   0  0  0  0  0
    5.2746    3.1580    0.7841 C   0  0  0  0  0
    4.7447    3.4732    2.1904 C   0  0  0  0  0
    4.6331    4.5792    2.6947 O   0  0  0  0  0
    4.3016    2.3763    2.8470 O   0  0  0  0  0
    5.9957    1.8732    0.9070 N   0  0  0  0  0
    7.3351    1.6249    0.9690 C   0  0  0  0  0
    7.7031    0.6826    1.6735 O   0  0  0  0  0
    8.3389    2.3704    0.0935 C   0  0  0  0  0
    7.9999    2.0544   -1.3760 C   0  0  0  0  0
    9.0951    2.4124   -2.3492 C   0  0  0  0  0
   10.2286    1.5958   -2.4677 C   0  0  0  0  0
   11.2328    1.9076   -3.3851 C   0  0  0  0  0
   11.1184    3.0419   -4.1853 C   0  0  0  0  0
    9.9976    3.8622   -4.0732 C   0  0  0  0  0
    8.9868    3.5466   -3.1640 C   0  0  0  0  0
    8.3987    3.8653    0.3972 C   0  0  0  0  0
    9.7936    4.4416    0.5820 C   0  0  0  0  0
   10.6321    3.8797    1.2914 O   0  0  0  0  0
   10.0817    5.8024   -0.0880 C   0  0  0  0  0
    9.0162    6.8505    0.3001 C   0  0  0  0  0
    8.6638    7.9118   -0.7222 C   0  0  0  0  0
    8.6849    7.6847   -2.1059 C   0  0  0  0  0
    8.2726    8.6770   -2.9990 C   0  0  0  0  0
    7.8338    9.9007   -2.5162 C   0  0  0  0  0
    7.7722   10.1430   -1.1508 C   0  0  0  0  0
    8.1802    9.1482   -0.2589 C   0  0  0  0  0
    7.4881   10.8590   -3.4205 O   0  0  0  0  0
   11.4076    6.2404    0.3585 N   0  0  0  0  0
   12.4070    6.5818   -0.5256 C   0  0  0  0  0
   12.2042    6.6902   -1.7324 O   0  0  0  0  0
   13.7686    6.9157    0.1445 C   0  0  0  0  0
   14.3254    5.7167    0.9182 C   0  0  0  0  0
   15.0050    4.8992   -0.1733 C   0  0  0  0  0
   15.5955    5.9608   -1.0885 C   0  0  0  0  0
   14.8105    7.1655   -0.8547 N   0  0  0  0  0
   15.1186    8.3072   -1.5583 C   0  0  0  0  0
   15.9625    8.2619   -2.4638 O   0  0  0  0  0
   14.5155    9.6863   -1.1830 C   0  0  0  0  0
   12.9951    9.7955   -1.3123 C   0  0  0  0  0
   12.5526   11.2618   -1.4172 C   0  0  0  0  0
   11.0357   11.3846   -1.5112 C   0  0  0  0  0
   10.6631   12.7951   -1.5611 N   0  0  0  0  0
   10.4844   13.3746   -2.6846 C   0  0  0  0  0
   10.5695   12.8954   -3.9434 N   0  0  0  0  0
   10.1512   14.6821   -2.7156 N   0  0  0  0  0
   14.9772   10.0775    0.1486 N   0  0  0  0  0
   16.0791   10.7774    0.5357 C   0  0  0  0  0
   16.3930   10.6835    1.7286 O   0  0  0  0  0
   16.9083   11.6561   -0.4283 C   0  0  0  0  0
   17.6596   10.8508   -1.4932 C   0  0  0  0  0
   18.8467   11.6103   -2.0915 C   0  0  0  0  0
   19.5493   10.7713   -3.1579 C   0  0  0  0  0
   20.6163   11.5530   -3.7743 N   0  0  0  0  0
   21.7909   11.5434   -3.2772 C   0  0  0  0  0
   22.2831   10.9114   -2.1891 N   0  0  0  0  0
   22.7653   12.2767   -3.8583 N   0  0  0  0  0
   16.0828   12.7424   -0.9890 N   0  0  0  0  0
    3.2320    3.5669   -2.7788 H   0  0  0  0  0
    2.2167    4.9579   -2.3856 H   0  0  0  0  0
    1.8229    3.3625   -1.7203 H   0  0  0  0  0
    4.3291    5.0049   -1.0864 H   0  0  0  0  0
    2.0594    4.3621    0.8574 H   0  0  0  0  0
    2.0229    5.8000   -0.1738 H   0  0  0  0  0
    3.3181    5.6114    0.9849 H   0  0  0  0  0
    4.5690    2.4900   -1.1191 H   0  0  0  0  0
    3.3586    2.3586    0.1425 H   0  0  0  0  0
    5.9530    3.9531    0.4907 H   0  0  0  0  0
    3.9563    2.7197    3.6992 H   0  0  0  0  0
    5.5068    1.2212    1.5197 H   0  0  0  0  0
    9.3142    1.9196    0.3232 H   0  0  0  0  0
    7.0698    2.5572   -1.6703 H   0  0  0  0  0
    7.7879    0.9818   -1.4897 H   0  0  0  0  0
   10.3311    0.7018   -1.8552 H   0  0  0  0  0
   12.1025    1.2621   -3.4797 H   0  0  0  0  0
   11.9007    3.2853   -4.8998 H   0  0  0  0  0
    9.9111    4.7447   -4.7023 H   0  0  0  0  0
    8.1108    4.1882   -3.1087 H   0  0  0  0  0
    7.8901    4.0985    1.3401 H   0  0  0  0  0
    7.9020    4.4214   -0.4047 H   0  0  0  0  0
   10.1140    5.5962   -1.1594 H   0  0  0  0  0
    9.3469    7.3508    1.2214 H   0  0  0  0  0
    8.0630    6.3771    0.5588 H   0  0  0  0  0
    9.0231    6.7438   -2.5284 H   0  0  0  0  0
    8.3094    8.4990   -4.0700 H   0  0  0  0  0
    7.4220   11.0954   -0.7648 H   0  0  0  0  0
    8.1202    9.3508    0.8090 H   0  0  0  0  0
    7.5478   11.7209   -2.9728 H   0  0  0  0  0
   11.6611    5.9634    1.3011 H   0  0  0  0  0
   13.6229    7.7788    0.7955 H   0  0  0  0  0
   13.5837    5.1275    1.4623 H   0  0  0  0  0
   15.0785    6.0599    1.6391 H   0  0  0  0  0
   15.7632    4.2153    0.2189 H   0  0  0  0  0
   14.2606    4.3048   -0.7158 H   0  0  0  0  0
   16.6373    6.1772   -0.8249 H   0  0  0  0  0
   15.5516    5.6713   -2.1430 H   0  0  0  0  0
   14.9396   10.3795   -1.9116 H   0  0  0  0  0
   12.4933    9.3424   -0.4519 H   0  0  0  0  0
   12.6619    9.2614   -2.2096 H   0  0  0  0  0
   13.0141   11.7243   -2.2984 H   0  0  0  0  0
   12.9065   11.8241   -0.5443 H   0  0  0  0  0
   10.5859   10.9507   -0.6123 H   0  0  0  0  0
   10.6510   10.8111   -2.3602 H   0  0  0  0  0
   11.0217   11.9932   -4.0240 H   0  0  0  0  0
   10.9868   13.5629   -4.5823 H   0  0  0  0  0
    9.9365   15.0131   -1.7800 H   0  0  0  0  0
    9.4042   14.8898   -3.3653 H   0  0  0  0  0
   14.5934    9.5793    0.9381 H   0  0  0  0  0
   17.6542   12.1429    0.2145 H   0  0  0  0  0
   16.9913   10.5811   -2.3150 H   0  0  0  0  0
   18.0167    9.9101   -1.0553 H   0  0  0  0  0
   19.5553   11.8749   -1.2977 H   0  0  0  0  0
   18.5079   12.5516   -2.5400 H   0  0  0  0  0
   18.8336   10.5052   -3.9449 H   0  0  0  0  0
   19.9061    9.8203   -2.7470 H   0  0  0  0  0
   21.6919   10.1788   -1.8210 H   0  0  0  0  0
   23.2283   10.5766   -2.3348 H   0  0  0  0  0
   22.3573   12.8720   -4.5734 H   0  0  0  0  0
   23.2785   12.8311   -3.1846 H   0  0  0  0  0
   15.4205   12.3727   -1.6649 H   0  0  0  0  0
   16.6812   13.3842   -1.5068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 65  1  0  0  0
  3 66  1  0  0  0
  3 67  1  0  0  0
  3 68  1  0  0  0
  4  5  1  0  0  0
  4 69  1  0  0  0
  4 70  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 72  1  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 74  1  0  0  0
 13 14  1  0  0  0
 13 75  1  0  0  0
 13 76  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 77  1  0  0  0
 16 17  2  0  0  0
 16 78  1  0  0  0
 17 18  1  0  0  0
 17 79  1  0  0  0
 18 19  2  0  0  0
 18 80  1  0  0  0
 19 81  1  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 32  1  0  0  0
 23 24  1  0  0  0
 23 84  1  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 24 86  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 87  1  0  0  0
 27 28  2  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 89  1  0  0  0
 30 90  1  0  0  0
 31 91  1  0  0  0
 32 33  1  0  0  0
 32 92  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 39  1  0  0  0
 35 36  1  0  0  0
 35 93  1  0  0  0
 36 37  1  0  0  0
 36 94  1  0  0  0
 36 95  1  0  0  0
 37 38  1  0  0  0
 37 96  1  0  0  0
 37 97  1  0  0  0
 38 39  1  0  0  0
 38 98  1  0  0  0
 38 99  1  0  0  0
 39 40  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 50  1  0  0  0
 42 43  1  0  0  0
 42100  1  0  0  0
 43 44  1  0  0  0
 43101  1  0  0  0
 43102  1  0  0  0
 44 45  1  0  0  0
 44103  1  0  0  0
 44104  1  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 45106  1  0  0  0
 46 47  2  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 48107  1  0  0  0
 48108  1  0  0  0
 49109  1  0  0  0
 49110  1  0  0  0
 50 51  1  0  0  0
 50111  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 61  1  0  0  0
 53 54  1  0  0  0
 53112  1  0  0  0
 54 55  1  0  0  0
 54113  1  0  0  0
 54114  1  0  0  0
 55 56  1  0  0  0
 55115  1  0  0  0
 55116  1  0  0  0
 56 57  1  0  0  0
 56117  1  0  0  0
 56118  1  0  0  0
 57 58  2  0  0  0
 58 60  1  0  0  0
 58 59  1  0  0  0
 59119  1  0  0  0
 59120  1  0  0  0
 60121  1  0  0  0
 60122  1  0  0  0
 61123  1  0  0  0
 61124  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL269292

>  <PubChem CID>
44264798

>  <Formula>
C42H63N11O8

>  <Molecular Weight>
850.035000

>  <IUPAC Name>
(2S)-2-[[(2R)-5-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-benzyl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-3.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)CC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C42H63N11O8/c1-25(2)21-33(40(60)61)52-36(56)28(22-26-9-4-3-5-10-26)24-35(55)32(23-27-14-16-29(54)17-15-27)51-38(58)34-13-8-20-53(34)39(59)31(12-7-19-49-42(46)47)50-37(57)30(43)11-6-18-48-41(44)45/h3-5,9-10,14-17,25,28,30-34,54H,6-8,11-13,18-24,43H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t28-,30?,31?,32?,33+,34?/m1/s1

>  <InChI Key>
XITHLWPPLFKPTF-SVBSGVHASA-N

