
 CHEMBL414319

121121  0  0  0  0  0  0  0  0999 V2000
   10.2173    6.9954   -7.9810 C   0  0  0  0  0
   10.1640    5.4742   -8.0354 C   0  0  0  0  0
    9.9040    4.7722   -6.6822 C   0  0  0  0  0
   11.0904    4.9959   -5.7312 C   0  0  0  0  0
    8.5622    5.1776   -6.0191 C   0  0  0  0  0
    7.3739    4.8345   -6.9470 C   0  0  0  0  0
    6.9507    5.5951   -7.8136 O   0  0  0  0  0
    6.9419    3.5353   -6.9262 N   0  0  0  0  0
    8.4121    4.4954   -4.7214 N   0  0  0  0  0
    7.6503    5.0595   -3.7135 C   0  0  0  0  0
    6.9709    6.0650   -3.8969 O   0  0  0  0  0
    7.6465    4.2963   -2.3720 C   0  0  0  0  0
    6.9190    2.9486   -2.5121 C   0  0  0  0  0
    6.8055    2.1387   -1.2017 C   0  0  0  0  0
    6.0357    2.8830   -0.1098 C   0  0  0  0  0
    6.1281    0.7933   -1.4784 C   0  0  0  0  0
    9.0271    4.1021   -1.9124 N   0  0  0  0  0
    9.5365    4.8258   -0.8511 C   0  0  0  0  0
    8.9000    5.7285   -0.3123 O   0  0  0  0  0
   11.0068    4.5394   -0.4631 C   0  0  0  0  0
   11.4001    3.0590   -0.6336 C   0  0  0  0  0
   12.6846    2.6975    0.1168 C   0  0  0  0  0
   13.0972    1.2451   -0.1115 C   0  0  0  0  0
   14.3169    0.9609    0.6371 N   0  0  0  0  0
   15.4567    1.2501    0.1387 C   0  0  0  0  0
   15.7772    1.8214   -1.0438 N   0  0  0  0  0
   16.5808    0.9882    0.8386 N   0  0  0  0  0
   11.8910    5.4323   -1.2199 N   0  0  0  0  0
   13.0069    5.9903   -0.6262 C   0  0  0  0  0
   13.3319    5.7699    0.5395 O   0  0  0  0  0
   13.8532    6.8810   -1.5417 C   0  0  0  0  0
   15.0230    7.3207   -0.8000 N   0  0  0  0  0
   16.2551    7.5265   -1.3738 C   0  0  0  0  0
   16.4523    7.4075   -2.5831 O   0  0  0  0  0
   17.3871    7.8513   -0.3668 C   0  0  0  0  0
   18.1518    6.5668    0.0651 C   0  0  0  0  0
   19.3180    6.9184    1.0028 C   0  0  0  0  0
   17.2059    5.5401    0.7302 C   0  0  0  0  0
   17.8919    4.2847    1.2505 C   0  0  0  0  0
   18.2808    8.7927   -1.0377 N   0  0  0  0  0
   18.5119   10.0725   -0.5914 C   0  0  0  0  0
   18.0033   10.5230    0.4337 O   0  0  0  0  0
   19.5164   10.8792   -1.4461 C   0  0  0  0  0
   18.8434   12.1670   -1.9465 C   0  0  0  0  0
   19.7575   13.0961   -2.7755 C   0  0  0  0  0
   20.4135   12.3910   -3.9642 C   0  0  0  0  0
   18.9531   14.3002   -3.2731 C   0  0  0  0  0
   20.6740   11.1803   -0.6053 N   0  0  0  0  0
   21.8403   10.4747   -0.4111 C   0  0  0  0  0
   22.6474   10.9092    0.4113 O   0  0  0  0  0
   22.1652    9.2179   -1.1703 C   0  0  0  0  0
   23.4745    8.7430   -1.1282 C   0  0  0  0  0
   23.7828    7.5641   -1.8035 C   0  0  0  0  0
   22.7813    6.8926   -2.4906 C   0  0  0  0  0
   21.5056    7.4279   -2.4778 C   0  0  0  0  0
   21.1740    8.5693   -1.8356 N   0  0  0  0  0
   10.4471    7.3942   -8.9747 H   0  0  0  0  0
   10.9942    7.3481   -7.2970 H   0  0  0  0  0
    9.2601    7.4229   -7.6702 H   0  0  0  0  0
   11.1152    5.1103   -8.4443 H   0  0  0  0  0
    9.3991    5.1746   -8.7611 H   0  0  0  0  0
    9.8695    3.6939   -6.8941 H   0  0  0  0  0
   11.1289    6.0282   -5.3695 H   0  0  0  0  0
   12.0381    4.7714   -6.2322 H   0  0  0  0  0
   11.0277    4.3387   -4.8575 H   0  0  0  0  0
    8.5295    6.2562   -5.8285 H   0  0  0  0  0
    7.1047    2.9401   -6.1305 H   0  0  0  0  0
    6.1466    3.3301   -7.5192 H   0  0  0  0  0
    8.7543    3.5513   -4.6267 H   0  0  0  0  0
    7.1087    4.9330   -1.6616 H   0  0  0  0  0
    7.4379    2.3276   -3.2543 H   0  0  0  0  0
    5.9145    3.1274   -2.9184 H   0  0  0  0  0
    7.8139    1.9273   -0.8250 H   0  0  0  0  0
    5.0320    3.1594   -0.4496 H   0  0  0  0  0
    6.5561    3.7942    0.1987 H   0  0  0  0  0
    5.9291    2.2572    0.7832 H   0  0  0  0  0
    5.1044    0.9307   -1.8431 H   0  0  0  0  0
    6.0839    0.1860   -0.5678 H   0  0  0  0  0
    6.6838    0.2237   -2.2307 H   0  0  0  0  0
    9.6577    3.5621   -2.4857 H   0  0  0  0  0
   11.0771    4.7894    0.6039 H   0  0  0  0  0
   11.5338    2.8265   -1.6975 H   0  0  0  0  0
   10.5878    2.4192   -0.2655 H   0  0  0  0  0
   12.5506    2.8787    1.1904 H   0  0  0  0  0
   13.5007    3.3460   -0.2128 H   0  0  0  0  0
   13.2138    1.0259   -1.1795 H   0  0  0  0  0
   12.3091    0.5766    0.2539 H   0  0  0  0  0
   15.0020    2.2755   -1.5065 H   0  0  0  0  0
   16.5576    2.4616   -0.9482 H   0  0  0  0  0
   16.3558    0.4440    1.6659 H   0  0  0  0  0
   17.2924    0.5304    0.2840 H   0  0  0  0  0
   11.5173    5.8856   -2.0461 H   0  0  0  0  0
   13.2792    7.7646   -1.8313 H   0  0  0  0  0
   14.1561    6.3153   -2.4280 H   0  0  0  0  0
   14.9323    7.3241    0.2134 H   0  0  0  0  0
   16.9477    8.3359    0.5129 H   0  0  0  0  0
   18.5792    6.0994   -0.8331 H   0  0  0  0  0
   18.9509    7.2743    1.9711 H   0  0  0  0  0
   19.9639    7.6932    0.5829 H   0  0  0  0  0
   19.9597    6.0487    1.1767 H   0  0  0  0  0
   16.4528    5.2135    0.0044 H   0  0  0  0  0
   16.6679    6.0152    1.5594 H   0  0  0  0  0
   18.4357    3.7723    0.4509 H   0  0  0  0  0
   17.1411    3.5970    1.6504 H   0  0  0  0  0
   18.5875    4.5055    2.0647 H   0  0  0  0  0
   18.7519    8.4775   -1.8789 H   0  0  0  0  0
   19.8155   10.3007   -2.3185 H   0  0  0  0  0
   18.4545   12.7356   -1.0913 H   0  0  0  0  0
   17.9671   11.8883   -2.5472 H   0  0  0  0  0
   20.5554   13.4770   -2.1257 H   0  0  0  0  0
   19.6652   11.9184   -4.6090 H   0  0  0  0  0
   21.1174   11.6212   -3.6334 H   0  0  0  0  0
   20.9828   13.1030   -4.5719 H   0  0  0  0  0
   18.1435   13.9875   -3.9416 H   0  0  0  0  0
   19.5947   14.9968   -3.8233 H   0  0  0  0  0
   18.5098   14.8468   -2.4343 H   0  0  0  0  0
   20.5367   11.8895    0.1055 H   0  0  0  0  0
   24.2420    9.2791   -0.5782 H   0  0  0  0  0
   24.7967    7.1752   -1.7870 H   0  0  0  0  0
   22.9881    5.9712   -3.0234 H   0  0  0  0  0
   20.6892    6.9346   -2.9978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  3  1  0  0  0
  2 60  1  0  0  0
  2 61  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 67  1  0  0  0
  8 68  1  0  0  0
  9 10  1  0  0  0
  9 69  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 70  1  0  0  0
 13 14  1  0  0  0
 13 71  1  0  0  0
 13 72  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 73  1  0  0  0
 15 74  1  0  0  0
 15 75  1  0  0  0
 15 76  1  0  0  0
 16 77  1  0  0  0
 16 78  1  0  0  0
 16 79  1  0  0  0
 17 18  1  0  0  0
 17 80  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 81  1  0  0  0
 21 22  1  0  0  0
 21 82  1  0  0  0
 21 83  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
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 88  1  0  0  0
 26 89  1  0  0  0
 27 90  1  0  0  0
 27 91  1  0  0  0
 28 29  1  0  0  0
 28 92  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 93  1  0  0  0
 31 94  1  0  0  0
 32 33  1  0  0  0
 32 95  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 97  1  0  0  0
 37 98  1  0  0  0
 37 99  1  0  0  0
 37100  1  0  0  0
 38 39  1  0  0  0
 38101  1  0  0  0
 38102  1  0  0  0
 39103  1  0  0  0
 39104  1  0  0  0
 39105  1  0  0  0
 40 41  1  0  0  0
 40106  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 48  1  0  0  0
 43 44  1  0  0  0
 43107  1  0  0  0
 44 45  1  0  0  0
 44108  1  0  0  0
 44109  1  0  0  0
 45 47  1  0  0  0
 45 46  1  0  0  0
 45110  1  0  0  0
 46111  1  0  0  0
 46112  1  0  0  0
 46113  1  0  0  0
 47114  1  0  0  0
 47115  1  0  0  0
 47116  1  0  0  0
 48 49  1  0  0  0
 48117  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  2  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52118  1  0  0  0
 53 54  2  0  0  0
 53119  1  0  0  0
 54 55  1  0  0  0
 54120  1  0  0  0
 55 56  2  0  0  0
 55121  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL414319

>  <PubChem CID>
44433912

>  <Formula>
C38H65N11O7

>  <Molecular Weight>
788.008000

>  <IUPAC Name>
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C1=CC=CC=N1

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC=N1

>  <InChI Std. ID>
InChI=1S/C38H65N11O7/c1-9-23(7)30(32(39)51)48-35(54)27(18-21(3)4)47-34(53)26(15-13-17-43-38(40)41)45-29(50)20-44-37(56)31(24(8)10-2)49-36(55)28(19-22(5)6)46-33(52)25-14-11-12-16-42-25/h11-12,14,16,21-24,26-28,30-31H,9-10,13,15,17-20H2,1-8H3,(H2,39,51)(H,44,56)(H,45,50)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H4,40,41,43)/t23-,24-,26-,27-,28-,30-,31-/m0/s1

>  <InChI Key>
GZLXUPLXIJTZFV-HLLWDDMZSA-N

