
 CHEMBL238396

118118  0  0  0  0  0  0  0  0999 V2000
    2.8153    7.8136    5.3144 C   0  0  0  0  0
    2.2996    6.8319    4.2714 C   0  0  0  0  0
    3.1132    6.7594    2.9550 C   0  0  0  0  0
    3.0846    8.1143    2.2357 C   0  0  0  0  0
    4.5648    6.2412    3.1439 C   0  0  0  0  0
    4.5778    4.8263    3.7657 C   0  0  0  0  0
    3.7040    3.9838    3.5878 O   0  0  0  0  0
    5.7213    4.5108    4.4475 N   0  0  0  0  0
    5.2594    6.1169    1.8490 N   0  0  0  0  0
    6.6352    6.0152    1.7602 C   0  0  0  0  0
    7.3680    6.0749    2.7490 O   0  0  0  0  0
    7.1894    5.8456    0.3224 C   0  0  0  0  0
    7.0609    7.1865   -0.4243 C   0  0  0  0  0
    7.5381    7.1861   -1.8910 C   0  0  0  0  0
    6.6570    6.3245   -2.7980 C   0  0  0  0  0
    7.5597    8.6202   -2.4290 C   0  0  0  0  0
    8.5815    5.3945    0.4009 N   0  0  0  0  0
    9.1103    4.4851   -0.4888 C   0  0  0  0  0
    8.4636    4.0444   -1.4375 O   0  0  0  0  0
   10.5861    4.1004   -0.2493 C   0  0  0  0  0
   10.9234    2.8412   -1.0674 C   0  0  0  0  0
   12.3341    2.3074   -0.8221 C   0  0  0  0  0
   12.5767    1.0208   -1.6103 C   0  0  0  0  0
   13.9419    0.5613   -1.3817 N   0  0  0  0  0
   14.1960   -0.2261   -0.4076 C   0  0  0  0  0
   13.3843   -0.7533    0.5346 N   0  0  0  0  0
   15.4654   -0.6322   -0.1936 N   0  0  0  0  0
   11.4477    5.2232   -0.6331 N   0  0  0  0  0
   12.4584    5.6777    0.1870 C   0  0  0  0  0
   12.6519    5.2211    1.3103 O   0  0  0  0  0
   13.4283    6.6760   -0.4545 C   0  0  0  0  0
   14.6579    5.9864   -0.8081 N   0  0  0  0  0
   15.7277    6.6511   -1.3704 C   0  0  0  0  0
   15.7023    7.8526   -1.6334 O   0  0  0  0  0
   16.9288    5.7444   -1.7444 C   0  0  0  0  0
   16.7792    5.1921   -3.1940 C   0  0  0  0  0
   18.0207    4.3780   -3.5901 C   0  0  0  0  0
   15.4910    4.3462   -3.3499 C   0  0  0  0  0
   15.3033    3.7056   -4.7189 C   0  0  0  0  0
   18.1571    6.5402   -1.5977 N   0  0  0  0  0
   18.9021    6.4955   -0.4397 C   0  0  0  0  0
   18.5983    5.7693    0.5109 O   0  0  0  0  0
   20.1689    7.3925   -0.4000 C   0  0  0  0  0
   19.7846    8.8693   -0.1937 C   0  0  0  0  0
   20.9645    9.8662   -0.1431 C   0  0  0  0  0
   21.7103    9.9657   -1.4749 C   0  0  0  0  0
   20.4628   11.2599    0.2526 C   0  0  0  0  0
   20.9664    6.8754    0.7140 N   0  0  0  0  0
   22.3430    6.8328    0.7280 C   0  0  0  0  0
   23.0140    7.2847   -0.1931 O   0  0  0  0  0
   22.9119    6.2321    1.9129 C   0  0  0  0  0
   22.4505    5.3231    2.8344 C   0  0  0  0  0
   23.5107    5.1783    3.7486 C   0  0  0  0  0
   24.5516    5.9432    3.4248 N   0  0  0  0  0
   24.1842    6.5939    2.2558 O   0  0  0  0  0
    2.1852    7.7670    6.2095 H   0  0  0  0  0
    2.7835    8.8437    4.9485 H   0  0  0  0  0
    3.8392    7.5803    5.6184 H   0  0  0  0  0
    1.2640    7.1056    4.0284 H   0  0  0  0  0
    2.2401    5.8386    4.7301 H   0  0  0  0  0
    2.5818    6.0494    2.3049 H   0  0  0  0  0
    3.6529    8.8749    2.7804 H   0  0  0  0  0
    2.0538    8.4715    2.1277 H   0  0  0  0  0
    3.5064    8.0384    1.2291 H   0  0  0  0  0
    5.1405    6.9226    3.7811 H   0  0  0  0  0
    6.5730    5.0283    4.2283 H   0  0  0  0  0
    5.8293    3.5443    4.7239 H   0  0  0  0  0
    4.7093    5.7634    1.0742 H   0  0  0  0  0
    6.5927    5.0674   -0.1663 H   0  0  0  0  0
    7.6343    7.9417    0.1316 H   0  0  0  0  0
    6.0159    7.5223   -0.3932 H   0  0  0  0  0
    8.5662    6.8098   -1.9358 H   0  0  0  0  0
    5.6531    6.7486   -2.8958 H   0  0  0  0  0
    6.5496    5.3043   -2.4253 H   0  0  0  0  0
    7.0953    6.2612   -3.7999 H   0  0  0  0  0
    6.5551    9.0565   -2.4363 H   0  0  0  0  0
    7.9475    8.6435   -3.4525 H   0  0  0  0  0
    8.2027    9.2592   -1.8139 H   0  0  0  0  0
    9.1183    5.6653    1.2214 H   0  0  0  0  0
   10.7040    3.8800    0.8176 H   0  0  0  0  0
   10.8030    3.0477   -2.1397 H   0  0  0  0  0
   10.1989    2.0538   -0.8200 H   0  0  0  0  0
   12.4788    2.1230    0.2492 H   0  0  0  0  0
   13.0790    3.0534   -1.1208 H   0  0  0  0  0
   12.4644    1.2202   -2.6829 H   0  0  0  0  0
   11.8279    0.2566   -1.3723 H   0  0  0  0  0
   12.3965   -0.7032    0.3282 H   0  0  0  0  0
   13.6544   -1.6965    0.7904 H   0  0  0  0  0
   16.0965   -0.1173   -0.7998 H   0  0  0  0  0
   15.7413   -0.5316    0.7755 H   0  0  0  0  0
   11.3845    5.5568   -1.5883 H   0  0  0  0  0
   13.6537    7.4722    0.2614 H   0  0  0  0  0
   13.0029    7.1286   -1.3556 H   0  0  0  0  0
   14.8108    5.0655   -0.4072 H   0  0  0  0  0
   16.9677    4.9053   -1.0393 H   0  0  0  0  0
   16.7078    6.0435   -3.8852 H   0  0  0  0  0
   18.9377    4.9675   -3.4921 H   0  0  0  0  0
   17.9714    4.0598   -4.6361 H   0  0  0  0  0
   18.1212    3.4847   -2.9646 H   0  0  0  0  0
   14.6167    4.9843   -3.1829 H   0  0  0  0  0
   15.4656    3.5597   -2.5857 H   0  0  0  0  0
   15.3997    4.4470   -5.5183 H   0  0  0  0  0
   14.3039    3.2624   -4.7874 H   0  0  0  0  0
   16.0261    2.9035   -4.8910 H   0  0  0  0  0
   18.2416    7.3557   -2.1946 H   0  0  0  0  0
   20.7197    7.2482   -1.3351 H   0  0  0  0  0
   19.2199    8.9507    0.7454 H   0  0  0  0  0
   19.0924    9.1801   -0.9866 H   0  0  0  0  0
   21.6722    9.5513    0.6323 H   0  0  0  0  0
   21.0492   10.3154   -2.2744 H   0  0  0  0  0
   22.1275    9.0049   -1.7854 H   0  0  0  0  0
   22.5453   10.6703   -1.3956 H   0  0  0  0  0
   19.7646   11.6571   -0.4910 H   0  0  0  0  0
   21.2999   11.9619    0.3396 H   0  0  0  0  0
   19.9524   11.2320    1.2210 H   0  0  0  0  0
   20.4354    6.4587    1.4733 H   0  0  0  0  0
   21.4937    4.8151    2.8405 H   0  0  0  0  0
   23.5737    4.5532    4.6254 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  9  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 66  1  0  0  0
  8 67  1  0  0  0
  9 10  1  0  0  0
  9 68  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 69  1  0  0  0
 13 14  1  0  0  0
 13 70  1  0  0  0
 13 71  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 72  1  0  0  0
 15 73  1  0  0  0
 15 74  1  0  0  0
 15 75  1  0  0  0
 16 76  1  0  0  0
 16 77  1  0  0  0
 16 78  1  0  0  0
 17 18  1  0  0  0
 17 79  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 80  1  0  0  0
 21 22  1  0  0  0
 21 81  1  0  0  0
 21 82  1  0  0  0
 22 23  1  0  0  0
 22 83  1  0  0  0
 22 84  1  0  0  0
 23 24  1  0  0  0
 23 85  1  0  0  0
 23 86  1  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 87  1  0  0  0
 26 88  1  0  0  0
 27 89  1  0  0  0
 27 90  1  0  0  0
 28 29  1  0  0  0
 28 91  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 92  1  0  0  0
 31 93  1  0  0  0
 32 33  1  0  0  0
 32 94  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 95  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 96  1  0  0  0
 37 97  1  0  0  0
 37 98  1  0  0  0
 37 99  1  0  0  0
 38 39  1  0  0  0
 38100  1  0  0  0
 38101  1  0  0  0
 39102  1  0  0  0
 39103  1  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40105  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
 43106  1  0  0  0
 44 45  1  0  0  0
 44107  1  0  0  0
 44108  1  0  0  0
 45 47  1  0  0  0
 45 46  1  0  0  0
 45109  1  0  0  0
 46110  1  0  0  0
 46111  1  0  0  0
 46112  1  0  0  0
 47113  1  0  0  0
 47114  1  0  0  0
 47115  1  0  0  0
 48 49  1  0  0  0
 48116  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  2  0  0  0
 51 55  1  0  0  0
 52 53  1  0  0  0
 52117  1  0  0  0
 53 54  2  0  0  0
 53118  1  0  0  0
 54 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL238396

>  <PubChem CID>
44433916

>  <Formula>
C36H63N11O8

>  <Molecular Weight>
777.969000

>  <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]-1,2-oxazole-5-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <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=NO1

>  <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=NO1

>  <InChI Std. ID>
InChI=1S/C36H63N11O8/c1-9-21(7)28(30(37)49)46-32(51)24(16-19(3)4)44-31(50)23(12-11-14-40-36(38)39)43-27(48)18-41-35(54)29(22(8)10-2)47-33(52)25(17-20(5)6)45-34(53)26-13-15-42-55-26/h13,15,19-25,28-29H,9-12,14,16-18H2,1-8H3,(H2,37,49)(H,41,54)(H,43,48)(H,44,50)(H,45,53)(H,46,51)(H,47,52)(H4,38,39,40)/t21-,22-,23-,24-,25-,28-,29-/m0/s1

>  <InChI Key>
BQZRIEZJWTYOFA-DAOOESDTSA-N

