
 CHEMBL336849

116116  0  0  0  0  0  0  0  0999 V2000
   -4.0963    5.9187    9.9104 C   0  0  0  0  0
   -2.8270    5.7389   10.7398 C   0  0  0  0  0
   -1.9330    4.6786   10.2140 N   0  0  0  0  0
   -2.5002    3.3299   10.4719 C   0  0  0  0  0
   -2.0867    2.1644    9.5124 C   0  0  0  0  0
   -0.8371    1.4022    9.9881 C   0  0  0  0  0
   -0.3768    0.2667    9.0468 C   0  0  0  0  0
    0.0879    0.7957    7.6893 C   0  0  0  0  0
    0.7554   -0.5230    9.7091 C   0  0  0  0  0
   -3.1894    1.1892    9.4258 N   0  0  0  0  0
   -4.2662    1.1550    8.5950 C   0  0  0  0  0
   -5.1076    0.2700    8.7600 O   0  0  0  0  0
   -4.3537    2.1151    7.4145 C   0  0  0  0  0
   -3.7454    1.5200    6.2327 N   0  0  0  0  0
   -3.9636    1.7055    4.9054 C   0  0  0  0  0
   -3.2837    1.0245    4.1293 O   0  0  0  0  0
   -5.0809    2.6195    4.3330 C   0  0  0  0  0
   -6.3440    1.7925    3.9860 C   0  0  0  0  0
   -7.0911    1.2349    5.1978 C   0  0  0  0  0
   -7.3067    2.6007    3.1092 C   0  0  0  0  0
   -5.3687    3.8058    5.1395 N   0  0  0  0  0
   -4.6528    4.9650    5.2005 C   0  0  0  0  0
   -4.5681    5.5182    6.3005 O   0  0  0  0  0
   -3.9799    5.5862    3.9597 C   0  0  0  0  0
   -2.6378    4.9048    3.6604 C   0  0  0  0  0
   -1.7904    5.7104    2.7052 C   0  0  0  0  0
   -0.9583    6.7320    3.1826 C   0  0  0  0  0
   -0.1899    7.4871    2.2958 C   0  0  0  0  0
   -0.2487    7.2312    0.9274 C   0  0  0  0  0
   -1.0751    6.2198    0.4430 C   0  0  0  0  0
   -1.8438    5.4623    1.3268 C   0  0  0  0  0
   -4.9254    5.5477    2.8414 N   0  0  0  0  0
   -6.0113    6.3291    2.5864 C   0  0  0  0  0
   -6.7900    5.9166    1.7196 O   0  0  0  0  0
   -6.2260    7.7162    3.2210 C   0  0  0  0  0
   -6.2127    7.7781    4.7490 C   0  0  0  0  0
   -7.0547    8.8446    5.2003 O   0  0  0  0  0
   -5.2966    8.6567    2.5929 N   0  0  0  0  0
   -5.5494    9.7870    1.8696 C   0  0  0  0  0
   -4.6105   10.2485    1.2125 O   0  0  0  0  0
   -6.9323   10.4772    1.8606 C   0  0  0  0  0
   -7.9979    9.6628    1.1347 C   0  0  0  0  0
   -8.9730   10.5772    0.4567 C   0  0  0  0  0
   -9.9362   11.1057    0.9870 O   0  0  0  0  0
   -8.6817   10.8099   -0.8334 O   0  0  0  0  0
   -7.3130   10.8975    3.2233 N   0  0  0  0  0
   -0.5360    4.9186   10.7341 C   0  0  0  0  0
   -0.2098    4.3073   12.1140 C   0  0  0  0  0
    1.0749    4.8353   12.7949 C   0  0  0  0  0
    1.0004    6.3282   13.1200 C   0  0  0  0  0
    1.3297    4.0464   14.0844 C   0  0  0  0  0
    0.4775    4.5655    9.6189 C   0  0  0  0  0
    1.5280    3.9560    9.7775 O   0  0  0  0  0
    0.1432    5.0684    8.3887 N   0  0  0  0  0
   -4.8020    5.0938   10.0380 H   0  0  0  0  0
   -4.6112    6.8360   10.2154 H   0  0  0  0  0
   -3.8567    6.0116    8.8468 H   0  0  0  0  0
   -3.0792    5.5606   11.7920 H   0  0  0  0  0
   -2.3175    6.7101   10.6964 H   0  0  0  0  0
   -3.5872    3.4078   10.3572 H   0  0  0  0  0
   -2.3766    3.0254   11.5179 H   0  0  0  0  0
   -1.9236    2.5805    8.5145 H   0  0  0  0  0
   -1.0454    0.9715   10.9774 H   0  0  0  0  0
   -0.0015    2.0843   10.1246 H   0  0  0  0  0
   -1.2063   -0.4306    8.8788 H   0  0  0  0  0
    0.8906    1.5318    7.8038 H   0  0  0  0  0
   -0.7315    1.2690    7.1414 H   0  0  0  0  0
    0.4653   -0.0210    7.0644 H   0  0  0  0  0
    1.6253    0.1139    9.9019 H   0  0  0  0  0
    1.0760   -1.3531    9.0709 H   0  0  0  0  0
    0.4261   -0.9466   10.6641 H   0  0  0  0  0
   -3.2618    0.5013   10.1689 H   0  0  0  0  0
   -3.8691    3.0698    7.6248 H   0  0  0  0  0
   -5.4158    2.2925    7.2511 H   0  0  0  0  0
   -3.0057    0.8464    6.4049 H   0  0  0  0  0
   -4.6696    2.9717    3.3845 H   0  0  0  0  0
   -6.0198    0.9278    3.3900 H   0  0  0  0  0
   -7.4733    2.0315    5.8430 H   0  0  0  0  0
   -6.4486    0.5801    5.7932 H   0  0  0  0  0
   -7.9481    0.6338    4.8737 H   0  0  0  0  0
   -7.7075    3.4683    3.6434 H   0  0  0  0  0
   -8.1528    1.9818    2.7914 H   0  0  0  0  0
   -6.8030    2.9574    2.2048 H   0  0  0  0  0
   -5.8695    3.6425    6.0000 H   0  0  0  0  0
   -3.7988    6.6396    4.1927 H   0  0  0  0  0
   -2.7716    3.9026    3.2414 H   0  0  0  0  0
   -2.0757    4.7577    4.5923 H   0  0  0  0  0
   -0.8973    6.9479    4.2467 H   0  0  0  0  0
    0.4551    8.2781    2.6702 H   0  0  0  0  0
    0.3482    7.8220    0.2371 H   0  0  0  0  0
   -1.1217    6.0226   -0.6251 H   0  0  0  0  0
   -2.4819    4.6774    0.9270 H   0  0  0  0  0
   -4.9527    4.7057    2.2792 H   0  0  0  0  0
   -7.2366    7.9916    2.9234 H   0  0  0  0  0
   -5.2110    7.9674    5.1437 H   0  0  0  0  0
   -6.6177    6.8597    5.1809 H   0  0  0  0  0
   -6.8837    8.9560    6.1540 H   0  0  0  0  0
   -4.3402    8.3459    2.4580 H   0  0  0  0  0
   -6.7721   11.4116    1.3050 H   0  0  0  0  0
   -8.5835    9.0221    1.8016 H   0  0  0  0  0
   -7.5569    8.9988    0.3819 H   0  0  0  0  0
   -9.3801   11.4298   -1.1313 H   0  0  0  0  0
   -7.2999   10.1022    3.8720 H   0  0  0  0  0
   -8.2751   11.2384    3.2224 H   0  0  0  0  0
   -0.4011    6.0041   10.8201 H   0  0  0  0  0
   -0.1167    3.2202   12.0251 H   0  0  0  0  0
   -1.0492    4.4956   12.7963 H   0  0  0  0  0
    1.9357    4.6721   12.1378 H   0  0  0  0  0
    0.9720    6.9360   12.2114 H   0  0  0  0  0
    1.8816    6.6454   13.6885 H   0  0  0  0  0
    0.1125    6.5611   13.7171 H   0  0  0  0  0
    0.5035    4.1661   14.7937 H   0  0  0  0  0
    2.2485    4.3856   14.5746 H   0  0  0  0  0
    1.4423    2.9779   13.8715 H   0  0  0  0  0
   -0.8102    5.3773    8.2379 H   0  0  0  0  0
    0.7335    4.8396    7.6018 H   0  0  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  2  3  1  0  0  0
  2 58  1  0  0  0
  2 59  1  0  0  0
  3 47  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 60  1  0  0  0
  4 61  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 62  1  0  0  0
  6  7  1  0  0  0
  6 63  1  0  0  0
  6 64  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 65  1  0  0  0
  8 66  1  0  0  0
  8 67  1  0  0  0
  8 68  1  0  0  0
  9 69  1  0  0  0
  9 70  1  0  0  0
  9 71  1  0  0  0
 10 11  1  0  0  0
 10 72  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 73  1  0  0  0
 13 74  1  0  0  0
 14 15  1  0  0  0
 14 75  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 76  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 77  1  0  0  0
 19 78  1  0  0  0
 19 79  1  0  0  0
 19 80  1  0  0  0
 20 81  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 22  1  0  0  0
 21 84  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 25 26  1  0  0  0
 25 86  1  0  0  0
 25 87  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 88  1  0  0  0
 28 29  2  0  0  0
 28 89  1  0  0  0
 29 30  1  0  0  0
 29 90  1  0  0  0
 30 31  2  0  0  0
 30 91  1  0  0  0
 31 92  1  0  0  0
 32 33  1  0  0  0
 32 93  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 38  1  0  0  0
 35 36  1  0  0  0
 35 94  1  0  0  0
 36 37  1  0  0  0
 36 95  1  0  0  0
 36 96  1  0  0  0
 37 97  1  0  0  0
 38 39  1  0  0  0
 38 98  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 46  1  0  0  0
 41 42  1  0  0  0
 41 99  1  0  0  0
 42 43  1  0  0  0
 42100  1  0  0  0
 42101  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45102  1  0  0  0
 46103  1  0  0  0
 46104  1  0  0  0
 47 52  1  0  0  0
 47 48  1  0  0  0
 47105  1  0  0  0
 48 49  1  0  0  0
 48106  1  0  0  0
 48107  1  0  0  0
 49 51  1  0  0  0
 49 50  1  0  0  0
 49108  1  0  0  0
 50109  1  0  0  0
 50110  1  0  0  0
 50111  1  0  0  0
 51112  1  0  0  0
 51113  1  0  0  0
 51114  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54115  1  0  0  0
 54116  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336849

>  <PubChem CID>
10055928

>  <Formula>
C37H62N8O9

>  <Molecular Weight>
762.950000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-ethylamino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCN(CC(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N)C(CC(C)C)C(=O)N

>  <Isomeric SMILES>
CCN(C[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)[C@@H](CC(C)C)C(=O)N

>  <InChI Std. ID>
InChI=1S/C37H62N8O9/c1-8-45(29(33(39)50)15-22(4)5)19-25(14-21(2)3)41-30(47)18-40-37(54)32(23(6)7)44-35(52)27(16-24-12-10-9-11-13-24)42-36(53)28(20-46)43-34(51)26(38)17-31(48)49/h9-13,21-23,25-29,32,46H,8,14-20,38H2,1-7H3,(H2,39,50)(H,40,54)(H,41,47)(H,42,53)(H,43,51)(H,44,52)(H,48,49)/t25-,26-,27-,28-,29-,32-/m0/s1

>  <InChI Key>
GGUJARYCOWWRCL-CEQHRARPSA-N

