
 CHEMBL174438

113114  0  0  0  0  0  0  0  0999 V2000
    6.5708    2.2248    8.0133 C   0  0  0  0  0
    7.8870    1.6284    8.5085 C   0  0  0  0  0
    9.0545    1.6286    7.4858 C   0  0  0  0  0
    8.7215    0.7031    6.3077 C   0  0  0  0  0
    9.3970    3.0490    6.9886 C   0  0  0  0  0
    9.8832    3.9486    8.1581 C   0  0  0  0  0
   11.0250    3.8696    8.5993 O   0  0  0  0  0
    8.9267    4.8089    8.6523 N   0  0  0  0  0
    9.1581    5.8061    9.6997 C   0  0  0  0  0
    9.8913    5.3007   10.9351 C   0  0  0  0  0
    9.8156    7.0626    9.1275 C   0  0  0  0  0
   11.0026    7.2985    8.9894 O   0  0  0  0  0
    8.8979    7.9435    8.6633 O   0  0  0  0  0
   10.4631    3.0953    5.9875 N   0  0  0  0  0
   10.5532    3.9536    4.9227 C   0  0  0  0  0
   11.6732    4.4041    4.6521 O   0  0  0  0  0
    9.3161    4.3245    4.0487 C   0  0  0  0  0
    8.3356    5.3012    4.7250 C   0  0  0  0  0
    7.1610    5.7206    3.8630 C   0  0  0  0  0
    7.2996    6.7669    2.9403 C   0  0  0  0  0
    6.2164    7.1774    2.1652 C   0  0  0  0  0
    4.9849    6.5560    2.3202 C   0  0  0  0  0
    4.8227    5.5120    3.2246 C   0  0  0  0  0
    5.9140    5.0875    3.9887 C   0  0  0  0  0
    3.9478    7.0111    1.5617 O   0  0  0  0  0
    9.8571    4.9997    2.8497 N   0  0  0  0  0
   10.1863    4.3161    1.7013 C   0  0  0  0  0
   10.0467    3.1026    1.6128 O   0  0  0  0  0
   10.5783    5.2130    0.4862 C   0  0  0  0  0
   11.5622    6.3397    0.8148 C   0  0  0  0  0
   12.9066    5.6226    0.7929 C   0  0  0  0  0
   12.7572    4.6466   -0.3665 C   0  0  0  0  0
   11.3249    4.4458   -0.5167 N   0  0  0  0  0
   10.8430    3.5883   -1.4791 C   0  0  0  0  0
   11.6149    3.0081   -2.2553 O   0  0  0  0  0
    9.3166    3.4157   -1.6496 C   0  0  0  0  0
    8.7731    4.4487   -2.6512 C   0  0  0  0  0
    7.2693    4.2658   -2.9170 C   0  0  0  0  0
    6.7037    5.2828   -3.9082 C   0  0  0  0  0
    7.3512    5.1522   -5.2103 N   0  0  0  0  0
    6.8616    4.3730   -6.0979 C   0  0  0  0  0
    5.7878    3.5572   -6.0516 N   0  0  0  0  0
    7.4527    4.2883   -7.3098 N   0  0  0  0  0
    9.1194    2.0583   -2.1664 N   0  0  0  0  0
    8.6664    1.0438   -1.3564 C   0  0  0  0  0
    8.2451    1.2292   -0.2156 O   0  0  0  0  0
    8.5717   -0.3400   -2.0429 C   0  0  0  0  0
    9.9424   -0.9764   -2.3156 C   0  0  0  0  0
    9.8749   -2.3811   -2.9441 C   0  0  0  0  0
    9.1302   -2.4086   -4.2798 C   0  0  0  0  0
    9.0822   -3.7842   -4.7743 N   0  0  0  0  0
    8.4007   -4.0095   -5.8331 C   0  0  0  0  0
    7.7228   -3.1533   -6.6306 N   0  0  0  0  0
    8.2670   -5.2702   -6.2981 N   0  0  0  0  0
    7.7375   -1.2253   -1.2002 N   0  0  0  0  0
    5.8129    2.1602    8.8009 H   0  0  0  0  0
    6.1875    1.6909    7.1395 H   0  0  0  0  0
    6.6667    3.2813    7.7512 H   0  0  0  0  0
    7.6944    0.5963    8.8267 H   0  0  0  0  0
    8.1939    2.1657    9.4137 H   0  0  0  0  0
    9.9310    1.2073    7.9968 H   0  0  0  0  0
    7.9232    1.1174    5.6831 H   0  0  0  0  0
    8.3988   -0.2811    6.6637 H   0  0  0  0  0
    9.5972    0.5491    5.6692 H   0  0  0  0  0
    8.5013    3.4584    6.5522 H   0  0  0  0  0
    8.0944    4.9593    8.0995 H   0  0  0  0  0
    8.1537    6.0972   10.0346 H   0  0  0  0  0
   10.9507    5.1077   10.7426 H   0  0  0  0  0
    9.4363    4.3786   11.3111 H   0  0  0  0  0
    9.8482    6.0516   11.7325 H   0  0  0  0  0
    9.4458    8.6812    8.3174 H   0  0  0  0  0
   11.3880    2.9597    6.3944 H   0  0  0  0  0
    8.8147    3.3973    3.7476 H   0  0  0  0  0
    8.8725    6.1987    5.0583 H   0  0  0  0  0
    7.8986    4.8981    5.6342 H   0  0  0  0  0
    8.2538    7.2720    2.8185 H   0  0  0  0  0
    6.3314    7.9858    1.4494 H   0  0  0  0  0
    3.8622    5.0214    3.3489 H   0  0  0  0  0
    5.7747    4.2663    4.6884 H   0  0  0  0  0
    3.1514    6.5037    1.7882 H   0  0  0  0  0
   10.4435    5.7916    3.0716 H   0  0  0  0  0
    9.6513    5.6058    0.0569 H   0  0  0  0  0
   11.3881    6.8701    1.7521 H   0  0  0  0  0
   11.5420    7.0889    0.0119 H   0  0  0  0  0
   13.7512    6.3044    0.6603 H   0  0  0  0  0
   13.0546    5.0765    1.7322 H   0  0  0  0  0
   13.1488    5.0655   -1.2997 H   0  0  0  0  0
   13.2534    3.6911   -0.1698 H   0  0  0  0  0
    8.8071    3.5204   -0.6894 H   0  0  0  0  0
    9.3256    4.3677   -3.5961 H   0  0  0  0  0
    8.9545    5.4624   -2.2737 H   0  0  0  0  0
    6.7238    4.3599   -1.9705 H   0  0  0  0  0
    7.0773    3.2557   -3.2970 H   0  0  0  0  0
    6.8787    6.2992   -3.5377 H   0  0  0  0  0
    5.6148    5.1760   -3.9800 H   0  0  0  0  0
    5.4524    3.3608   -5.1181 H   0  0  0  0  0
    5.9422    2.6983   -6.5697 H   0  0  0  0  0
    8.1621    5.0108   -7.3934 H   0  0  0  0  0
    6.7847    4.3622   -8.0670 H   0  0  0  0  0
    9.7096    1.8139   -2.9545 H   0  0  0  0  0
    8.0388   -0.1750   -2.9858 H   0  0  0  0  0
   10.5128   -1.0414   -1.3793 H   0  0  0  0  0
   10.5279   -0.3245   -2.9760 H   0  0  0  0  0
    9.4061   -3.0836   -2.2438 H   0  0  0  0  0
   10.8979   -2.7493   -3.0947 H   0  0  0  0  0
    9.6532   -1.7646   -4.9963 H   0  0  0  0  0
    8.1095   -2.0354   -4.1475 H   0  0  0  0  0
    7.9728   -2.1827   -6.4942 H   0  0  0  0  0
    7.7970   -3.4108   -7.6079 H   0  0  0  0  0
    8.6295   -5.9209   -5.6070 H   0  0  0  0  0
    7.3029   -5.4912   -6.5152 H   0  0  0  0  0
    6.9008   -0.6945   -0.9448 H   0  0  0  0  0
    8.2225   -1.3230   -0.3031 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  2 60  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 61  1  0  0  0
  4 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 65  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 66  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 67  1  0  0  0
 10 68  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 71  1  0  0  0
 14 15  1  0  0  0
 14 72  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 26  1  0  0  0
 17 18  1  0  0  0
 17 73  1  0  0  0
 18 19  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 76  1  0  0  0
 21 22  2  0  0  0
 21 77  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 78  1  0  0  0
 24 79  1  0  0  0
 25 80  1  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 82  1  0  0  0
 30 31  1  0  0  0
 30 83  1  0  0  0
 30 84  1  0  0  0
 31 32  1  0  0  0
 31 85  1  0  0  0
 31 86  1  0  0  0
 32 33  1  0  0  0
 32 87  1  0  0  0
 32 88  1  0  0  0
 33 34  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 36 89  1  0  0  0
 37 38  1  0  0  0
 37 90  1  0  0  0
 37 91  1  0  0  0
 38 39  1  0  0  0
 38 92  1  0  0  0
 38 93  1  0  0  0
 39 40  1  0  0  0
 39 94  1  0  0  0
 39 95  1  0  0  0
 40 41  2  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 42 96  1  0  0  0
 42 97  1  0  0  0
 43 98  1  0  0  0
 43 99  1  0  0  0
 44 45  1  0  0  0
 44100  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47101  1  0  0  0
 48 49  1  0  0  0
 48102  1  0  0  0
 48103  1  0  0  0
 49 50  1  0  0  0
 49104  1  0  0  0
 49105  1  0  0  0
 50 51  1  0  0  0
 50106  1  0  0  0
 50107  1  0  0  0
 51 52  2  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 53108  1  0  0  0
 53109  1  0  0  0
 54110  1  0  0  0
 54111  1  0  0  0
 55112  1  0  0  0
 55113  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL174438

>  <PubChem CID>
44386220

>  <Formula>
C35H58N12O8

>  <Molecular Weight>
774.925000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

>  <XlogP>
-4.200

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=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](C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=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/C35H58N12O8/c1-4-19(2)27(31(52)43-20(3)33(54)55)46-29(50)25(18-21-11-13-22(48)14-12-21)45-30(51)26-10-7-17-47(26)32(53)24(9-6-16-42-35(39)40)44-28(49)23(36)8-5-15-41-34(37)38/h11-14,19-20,23-27,48H,4-10,15-18,36H2,1-3H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)(H,54,55)(H4,37,38,41)(H4,39,40,42)/t19-,20+,23+,24+,25+,26+,27+/m1/s1

>  <InChI Key>
MUUUGJBYOYXOHN-ULDBFQRKSA-N

