
 CHEMBL1766943

123124  0  0  0  0  0  0  0  0999 V2000
    6.2910   -2.5221   -0.5381 C   0  0  0  0  0
    6.3082   -1.1343   -1.1662 C   0  0  0  0  0
    7.7008   -0.4664   -1.1803 C   0  0  0  0  0
    8.7719   -1.3301   -1.8592 C   0  0  0  0  0
    7.7030    0.9594   -1.7885 C   0  0  0  0  0
    7.2198    1.0751   -3.2535 C   0  0  0  0  0
    6.6912    0.1691   -3.8889 O   0  0  0  0  0
    7.4284    2.3297   -3.7973 N   0  0  0  0  0
    7.1011    2.5911   -5.1979 C   0  0  0  0  0
    7.0807    4.0983   -5.5070 C   0  0  0  0  0
    8.3494    4.9161   -5.1656 C   0  0  0  0  0
    9.6016    4.4572   -5.9112 C   0  0  0  0  0
    8.0951    6.3957   -5.4726 C   0  0  0  0  0
    8.0014    1.8094   -6.1663 C   0  0  0  0  0
    9.0025    1.1732   -5.8930 O   0  0  0  0  0
    7.5803    1.8829   -7.4482 O   0  0  0  0  0
    6.8890    1.8829   -0.9887 N   0  0  0  0  0
    7.4420    2.8487   -0.1730 C   0  0  0  0  0
    8.6551    3.0108   -0.0736 O   0  0  0  0  0
    6.4062    3.6671    0.6202 C   0  0  0  0  0
    6.7928    3.8425    2.0285 N   0  0  0  0  0
    6.8313    2.6001    2.8196 C   0  0  0  0  0
    5.9855    2.5870    4.0930 C   0  0  0  0  0
    6.1867    1.2804    4.8204 C   0  0  0  0  0
    5.1607    0.3461    4.9156 C   0  0  0  0  0
    5.4058   -0.8536    5.5794 C   0  0  0  0  0
    6.6611   -1.0883    6.1271 C   0  0  0  0  0
    7.6267   -0.1075    5.9880 C   0  0  0  0  0
    7.4166    1.0656    5.3499 N   0  0  0  0  0
    7.4824    5.0229    2.3321 C   0  0  0  0  0
    7.6976    5.8611    1.4478 O   0  0  0  0  0
    7.8561    5.3542    3.8109 C   0  0  0  0  0
    8.9090    4.3892    4.3838 C   0  0  0  0  0
   10.0429    5.2524    4.9241 C   0  0  0  0  0
    9.9282    6.5322    4.1329 C   0  0  0  0  0
    8.5039    6.6781    3.9294 N   0  0  0  0  0
    7.9589    7.9310    3.7701 C   0  0  0  0  0
    8.6551    8.9494    3.9017 O   0  0  0  0  0
    6.4594    8.0937    3.4381 C   0  0  0  0  0
    5.5680    8.1009    4.6887 C   0  0  0  0  0
    5.7997    9.2974    5.6275 C   0  0  0  0  0
    4.7826    9.3431    6.7699 C   0  0  0  0  0
    4.8574    8.1165    7.5605 N   0  0  0  0  0
    5.6389    8.0525    8.5587 C   0  0  0  0  0
    6.4880    8.9709    9.0782 N   0  0  0  0  0
    5.7011    6.9165    9.2859 N   0  0  0  0  0
    6.3613    9.3547    2.7042 N   0  0  0  0  0
    5.2822    9.7180    1.9471 C   0  0  0  0  0
    4.3096    8.9915    1.7532 O   0  0  0  0  0
    5.3542   11.1652    1.4199 C   0  0  0  0  0
    5.7099   11.1875   -0.0699 C   0  0  0  0  0
    6.0095   12.6118   -0.5478 C   0  0  0  0  0
    5.9936   12.7264   -2.0703 C   0  0  0  0  0
    6.1586   14.1251   -2.4649 N   0  0  0  0  0
    5.1471   14.9088   -2.4257 C   0  0  0  0  0
    3.8668   14.6724   -2.0601 N   0  0  0  0  0
    5.2833   16.2018   -2.7895 N   0  0  0  0  0
    4.0455   11.8161    1.6633 N   0  0  0  0  0
    5.2592   -2.8767   -0.4469 H   0  0  0  0  0
    6.7387   -2.5129    0.4599 H   0  0  0  0  0
    6.8281   -3.2463   -1.1584 H   0  0  0  0  0
    5.6114   -0.5007   -0.6052 H   0  0  0  0  0
    5.9019   -1.2277   -2.1765 H   0  0  0  0  0
    8.0087   -0.3631   -0.1293 H   0  0  0  0  0
    8.5280   -1.5333   -2.9061 H   0  0  0  0  0
    8.8964   -2.2888   -1.3466 H   0  0  0  0  0
    9.7464   -0.8296   -1.8288 H   0  0  0  0  0
    8.7394    1.3213   -1.7800 H   0  0  0  0  0
    8.0228    2.9696   -3.2860 H   0  0  0  0  0
    6.0893    2.1929   -5.3553 H   0  0  0  0  0
    6.8386    4.2453   -6.5677 H   0  0  0  0  0
    6.2445    4.5350   -4.9432 H   0  0  0  0  0
    8.5497    4.8433   -4.0903 H   0  0  0  0  0
    9.4154    4.3599   -6.9859 H   0  0  0  0  0
    9.9607    3.4992   -5.5279 H   0  0  0  0  0
   10.4228    5.1697   -5.7760 H   0  0  0  0  0
    7.8852    6.5497   -6.5365 H   0  0  0  0  0
    8.9667    7.0032   -5.2071 H   0  0  0  0  0
    7.2421    6.7707   -4.8974 H   0  0  0  0  0
    8.2224    1.3212   -7.9314 H   0  0  0  0  0
    5.8833    1.8124   -1.0804 H   0  0  0  0  0
    5.4312    3.1665    0.6087 H   0  0  0  0  0
    6.2788    4.6295    0.1130 H   0  0  0  0  0
    7.8778    2.3502    3.0112 H   0  0  0  0  0
    6.4592    1.7865    2.1808 H   0  0  0  0  0
    4.9292    2.7391    3.8432 H   0  0  0  0  0
    6.2532    3.3920    4.7787 H   0  0  0  0  0
    4.1851    0.5395    4.4824 H   0  0  0  0  0
    4.6212   -1.5998    5.6688 H   0  0  0  0  0
    6.8809   -2.0126    6.6497 H   0  0  0  0  0
    8.6243   -0.2432    6.3970 H   0  0  0  0  0
    6.9374    5.3857    4.4011 H   0  0  0  0  0
    9.3153    3.7219    3.6190 H   0  0  0  0  0
    8.4962    3.7732    5.1888 H   0  0  0  0  0
    9.8817    5.4510    5.9901 H   0  0  0  0  0
   11.0204    4.7755    4.8119 H   0  0  0  0  0
   10.3705    7.3871    4.6514 H   0  0  0  0  0
   10.3951    6.4352    3.1457 H   0  0  0  0  0
    6.1243    7.3005    2.7674 H   0  0  0  0  0
    5.7154    7.1692    5.2451 H   0  0  0  0  0
    4.5171    8.1130    4.3705 H   0  0  0  0  0
    5.7181   10.2391    5.0723 H   0  0  0  0  0
    6.8145    9.2521    6.0379 H   0  0  0  0  0
    3.7702    9.4265    6.3611 H   0  0  0  0  0
    4.9311   10.2397    7.3787 H   0  0  0  0  0
    6.6857    9.7503    8.4628 H   0  0  0  0  0
    7.3480    8.5541    9.4125 H   0  0  0  0  0
    4.9509    6.2917    9.0009 H   0  0  0  0  0
    5.6545    7.0917   10.2831 H   0  0  0  0  0
    7.1526    9.9840    2.8162 H   0  0  0  0  0
    6.1135   11.7179    1.9861 H   0  0  0  0  0
    4.8863   10.7539   -0.6524 H   0  0  0  0  0
    6.5845   10.5522   -0.2593 H   0  0  0  0  0
    6.9874   12.9293   -0.1644 H   0  0  0  0  0
    5.2828   13.3096   -0.1194 H   0  0  0  0  0
    5.0799   12.2979   -2.4996 H   0  0  0  0  0
    6.8273   12.1514   -2.4890 H   0  0  0  0  0
    3.7317   13.7952   -1.5717 H   0  0  0  0  0
    3.4921   15.4338   -1.5058 H   0  0  0  0  0
    6.1876   16.3407   -3.2301 H   0  0  0  0  0
    4.5327   16.5107   -3.3941 H   0  0  0  0  0
    3.3312   11.1803    1.2926 H   0  0  0  0  0
    3.8781   11.8108    2.6707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2  3  1  0  0  0
  2 62  1  0  0  0
  2 63  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 64  1  0  0  0
  4 65  1  0  0  0
  4 66  1  0  0  0
  4 67  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 68  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 69  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 70  1  0  0  0
 10 11  1  0  0  0
 10 71  1  0  0  0
 10 72  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 73  1  0  0  0
 12 74  1  0  0  0
 12 75  1  0  0  0
 12 76  1  0  0  0
 13 77  1  0  0  0
 13 78  1  0  0  0
 13 79  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 80  1  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 30  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 84  1  0  0  0
 22 85  1  0  0  0
 23 24  1  0  0  0
 23 86  1  0  0  0
 23 87  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 88  1  0  0  0
 26 27  2  0  0  0
 26 89  1  0  0  0
 27 28  1  0  0  0
 27 90  1  0  0  0
 28 29  2  0  0  0
 28 91  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 92  1  0  0  0
 33 34  1  0  0  0
 33 93  1  0  0  0
 33 94  1  0  0  0
 34 35  1  0  0  0
 34 95  1  0  0  0
 34 96  1  0  0  0
 35 36  1  0  0  0
 35 97  1  0  0  0
 35 98  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39 99  1  0  0  0
 40 41  1  0  0  0
 40100  1  0  0  0
 40101  1  0  0  0
 41 42  1  0  0  0
 41102  1  0  0  0
 41103  1  0  0  0
 42 43  1  0  0  0
 42104  1  0  0  0
 42105  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45106  1  0  0  0
 45107  1  0  0  0
 46108  1  0  0  0
 46109  1  0  0  0
 47 48  1  0  0  0
 47110  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 58  1  0  0  0
 50 51  1  0  0  0
 50111  1  0  0  0
 51 52  1  0  0  0
 51112  1  0  0  0
 51113  1  0  0  0
 52 53  1  0  0  0
 52114  1  0  0  0
 52115  1  0  0  0
 53 54  1  0  0  0
 53116  1  0  0  0
 53117  1  0  0  0
 54 55  2  0  0  0
 55 57  1  0  0  0
 55 56  1  0  0  0
 56118  1  0  0  0
 56119  1  0  0  0
 57120  1  0  0  0
 57121  1  0  0  0
 58122  1  0  0  0
 58123  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1766943

>  <PubChem CID>
52951377

>  <Formula>
C38H65N13O7

>  <Molecular Weight>
816.022000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)CN(CCC1=CC=CC=N1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CN(CCC1=CC=CC=N1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C38H65N13O7/c1-5-24(4)31(33(54)48-28(36(57)58)21-23(2)3)49-30(52)22-50(20-15-25-11-6-7-16-44-25)35(56)29-14-10-19-51(29)34(55)27(13-9-18-46-38(42)43)47-32(53)26(39)12-8-17-45-37(40)41/h6-7,11,16,23-24,26-29,31H,5,8-10,12-15,17-22,39H2,1-4H3,(H,47,53)(H,48,54)(H,49,52)(H,57,58)(H4,40,41,45)(H4,42,43,46)/t24-,26-,27-,28-,29-,31-/m0/s1

>  <InChI Key>
GIULXLCPBNSDKB-RUNCYGCVSA-N

