
 CHEMBL2181302

143145  0  0  0  0  0  0  0  0999 V2000
    0.1572    6.1934    2.2829 C   0  0  0  0  0
    1.2447    6.1588    1.2014 C   0  0  0  0  0
    2.3887    7.0624    1.6479 C   0  0  0  0  0
    1.6602    4.6881    0.9504 C   0  0  0  0  0
    2.7771    4.3827   -0.0761 C   0  0  0  0  0
    2.2942    4.7510   -1.4972 C   0  0  0  0  0
    1.7716    3.9156   -2.2374 O   0  0  0  0  0
    2.3628    6.0824   -1.8205 N   0  0  0  0  0
    1.8928    6.6155   -3.0970 C   0  0  0  0  0
    0.9754    7.8365   -2.9168 C   0  0  0  0  0
    1.5487    8.9996   -2.1029 C   0  0  0  0  0
    0.5154   10.1078   -1.8954 C   0  0  0  0  0
    1.1682   11.1776   -1.1518 N   0  0  0  0  0
    0.4980   12.2257   -0.8570 C   0  0  0  0  0
   -0.7874   12.5403   -1.1211 N   0  0  0  0  0
    1.0902   13.2232   -0.1691 N   0  0  0  0  0
    3.1443    6.9054   -3.9503 C   0  0  0  0  0
    3.9477    7.7875   -3.6411 O   0  0  0  0  0
    3.4447    6.1176   -5.0225 N   0  0  0  0  0
    2.9801    4.7528   -5.3033 C   0  0  0  0  0
    2.6592    4.6008   -6.7948 C   0  0  0  0  0
    1.9692    3.2907   -7.0854 C   0  0  0  0  0
    0.5877    3.1544   -6.8887 C   0  0  0  0  0
   -0.0344    1.9237   -7.0967 C   0  0  0  0  0
    0.7160    0.8210   -7.5013 C   0  0  0  0  0
    2.0883    0.9482   -7.7014 C   0  0  0  0  0
    2.7142    2.1774   -7.4955 C   0  0  0  0  0
    4.1213    3.8047   -4.8981 C   0  0  0  0  0
    5.2602    3.8891   -5.3495 O   0  0  0  0  0
    3.8120    2.8764   -3.9456 N   0  0  0  0  0
    4.0920    4.9524    0.2460 N   0  0  0  0  0
    4.7776    4.5341    1.3821 C   0  0  0  0  0
    4.2844    3.7512    2.1920 O   0  0  0  0  0
    6.2022    5.1325    1.5586 C   0  0  0  0  0
    6.1830    6.6551    1.6560 C   0  0  0  0  0
    5.9080    6.9359    3.1340 C   0  0  0  0  0
    6.4377    5.7161    3.8769 C   0  0  0  0  0
    6.7805    4.7511    2.8469 N   0  0  0  0  0
    7.4707    3.5695    3.0209 C   0  0  0  0  0
    7.7939    2.8726    2.0541 O   0  0  0  0  0
    7.9782    3.2309    4.4479 C   0  0  0  0  0
    7.7298    1.7455    4.7608 C   0  0  0  0  0
    8.0991    1.3115    6.1978 C   0  0  0  0  0
    7.4049    2.1423    7.2801 C   0  0  0  0  0
    7.7433   -0.1649    6.3955 C   0  0  0  0  0
    9.4078    3.5701    4.4997 N   0  0  0  0  0
    9.8592    4.5903    5.3037 C   0  0  0  0  0
    9.1446    5.1076    6.1564 O   0  0  0  0  0
   11.3446    5.0014    5.1333 C   0  0  0  0  0
   11.4868    6.4100    5.7287 C   0  0  0  0  0
   12.8078    7.0795    5.4705 C   0  0  0  0  0
   13.6594    7.2124    6.3462 O   0  0  0  0  0
   12.9977    7.5845    4.2206 N   0  0  0  0  0
   12.1947    4.0069    5.8006 N   0  0  0  0  0
   13.5509    3.9303    5.5317 C   0  0  0  0  0
   14.0680    4.5711    4.6174 O   0  0  0  0  0
   14.3532    2.9173    6.3905 C   0  0  0  0  0
   14.3855    1.6142    5.6007 C   0  0  0  0  0
   15.6662    3.4986    6.7086 N   0  0  0  0  0
   16.7454    3.0199    7.4017 C   0  0  0  0  0
   17.5124    3.8475    7.9027 O   0  0  0  0  0
   16.9678    1.5002    7.5590 C   0  0  0  0  0
   18.4387    1.1487    7.8904 C   0  0  0  0  0
   19.5128    1.3683    6.8375 C   0  0  0  0  0
   20.8300    0.9916    7.1586 C   0  0  0  0  0
   21.8809    1.1937    6.2601 C   0  0  0  0  0
   21.6304    1.7780    5.0229 C   0  0  0  0  0
   20.3323    2.1485    4.6837 C   0  0  0  0  0
   19.2785    1.9414    5.5811 C   0  0  0  0  0
   16.1059    1.0064    8.6632 N   0  0  0  0  0
   -0.7167    5.6068    1.9786 H   0  0  0  0  0
   -0.1759    7.2181    2.4686 H   0  0  0  0  0
    0.5289    5.7839    3.2290 H   0  0  0  0  0
    0.8082    6.5750    0.2873 H   0  0  0  0  0
    2.9103    6.6188    2.4975 H   0  0  0  0  0
    2.0204    8.0455    1.9571 H   0  0  0  0  0
    3.1034    7.2403    0.8432 H   0  0  0  0  0
    0.7598    4.1538    0.6179 H   0  0  0  0  0
    1.9244    4.2360    1.9117 H   0  0  0  0  0
    2.9286    3.2954   -0.0904 H   0  0  0  0  0
    2.9418    6.6920   -1.2558 H   0  0  0  0  0
    1.2719    5.8665   -3.5889 H   0  0  0  0  0
    0.0547    7.4954   -2.4215 H   0  0  0  0  0
    0.6794    8.2076   -3.9055 H   0  0  0  0  0
    2.4198    9.4242   -2.6129 H   0  0  0  0  0
    1.8920    8.6501   -1.1229 H   0  0  0  0  0
   -0.3421    9.7152   -1.3358 H   0  0  0  0  0
    0.1658   10.4715   -2.8695 H   0  0  0  0  0
   -1.2215   11.9670   -1.8326 H   0  0  0  0  0
   -0.9044   13.5262   -1.3270 H   0  0  0  0  0
    2.0056   12.9206    0.1520 H   0  0  0  0  0
    0.5275   13.5434    0.6106 H   0  0  0  0  0
    4.3539    6.3471   -5.4143 H   0  0  0  0  0
    2.0957    4.5183   -4.7133 H   0  0  0  0  0
    3.5658    4.6909   -7.4062 H   0  0  0  0  0
    2.0041    5.4202   -7.1180 H   0  0  0  0  0
   -0.0110    4.0023   -6.5646 H   0  0  0  0  0
   -1.1056    1.8223   -6.9384 H   0  0  0  0  0
    0.2316   -0.1383   -7.6579 H   0  0  0  0  0
    2.6764    0.0881   -8.0128 H   0  0  0  0  0
    3.7906    2.2573   -7.6428 H   0  0  0  0  0
    2.9137    2.8659   -3.4650 H   0  0  0  0  0
    4.5317    2.2370   -3.6354 H   0  0  0  0  0
    4.6613    5.2755   -0.5297 H   0  0  0  0  0
    6.8224    4.7764    0.7303 H   0  0  0  0  0
    5.4579    7.1458    1.0016 H   0  0  0  0  0
    7.1762    7.0468    1.4022 H   0  0  0  0  0
    6.3951    7.8561    3.4681 H   0  0  0  0  0
    4.8397    7.0529    3.3245 H   0  0  0  0  0
    7.3175    5.9630    4.4738 H   0  0  0  0  0
    5.6698    5.2829    4.5279 H   0  0  0  0  0
    7.4205    3.8247    5.1727 H   0  0  0  0  0
    8.2893    1.1221    4.0523 H   0  0  0  0  0
    6.6679    1.5270    4.5852 H   0  0  0  0  0
    9.1831    1.4157    6.3293 H   0  0  0  0  0
    6.3220    2.1755    7.1242 H   0  0  0  0  0
    7.7787    3.1687    7.2986 H   0  0  0  0  0
    7.5911    1.7209    8.2741 H   0  0  0  0  0
    6.6612   -0.3249    6.3220 H   0  0  0  0  0
    8.0676   -0.5140    7.3816 H   0  0  0  0  0
    8.2315   -0.7916    5.6421 H   0  0  0  0  0
    9.9920    3.2174    3.7486 H   0  0  0  0  0
   11.5898    5.0097    4.0633 H   0  0  0  0  0
   11.3317    6.3884    6.8135 H   0  0  0  0  0
   10.7078    7.0686    5.3198 H   0  0  0  0  0
   12.4680    7.2674    3.4229 H   0  0  0  0  0
   13.9300    7.9386    4.0360 H   0  0  0  0  0
   11.8309    3.5687    6.6382 H   0  0  0  0  0
   13.8320    2.7691    7.3425 H   0  0  0  0  0
   15.1327    1.6552    4.8007 H   0  0  0  0  0
   13.4143    1.4037    5.1383 H   0  0  0  0  0
   14.6125    0.7601    6.2428 H   0  0  0  0  0
   15.6907    4.5160    6.6798 H   0  0  0  0  0
   16.7000    0.9938    6.6296 H   0  0  0  0  0
   18.4757    0.0775    8.1387 H   0  0  0  0  0
   18.7492    1.6928    8.7913 H   0  0  0  0  0
   21.0473    0.5436    8.1266 H   0  0  0  0  0
   22.8925    0.9043    6.5315 H   0  0  0  0  0
   22.4462    1.9500    4.3263 H   0  0  0  0  0
   20.1358    2.6121    3.7208 H   0  0  0  0  0
   18.2868    2.2563    5.2737 H   0  0  0  0  0
   15.1771    1.4091    8.5777 H   0  0  0  0  0
   16.4779    1.3721    9.5423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 74  1  0  0  0
  3 75  1  0  0  0
  3 76  1  0  0  0
  3 77  1  0  0  0
  4  5  1  0  0  0
  4 78  1  0  0  0
  4 79  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 80  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 81  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 82  1  0  0  0
 10 11  1  0  0  0
 10 83  1  0  0  0
 10 84  1  0  0  0
 11 12  1  0  0  0
 11 85  1  0  0  0
 11 86  1  0  0  0
 12 13  1  0  0  0
 12 87  1  0  0  0
 12 88  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 89  1  0  0  0
 15 90  1  0  0  0
 16 91  1  0  0  0
 16 92  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 93  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 94  1  0  0  0
 21 22  1  0  0  0
 21 95  1  0  0  0
 21 96  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 97  1  0  0  0
 24 25  2  0  0  0
 24 98  1  0  0  0
 25 26  1  0  0  0
 25 99  1  0  0  0
 26 27  2  0  0  0
 26100  1  0  0  0
 27101  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30102  1  0  0  0
 30103  1  0  0  0
 31 32  1  0  0  0
 31104  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 34105  1  0  0  0
 35 36  1  0  0  0
 35106  1  0  0  0
 35107  1  0  0  0
 36 37  1  0  0  0
 36108  1  0  0  0
 36109  1  0  0  0
 37 38  1  0  0  0
 37110  1  0  0  0
 37111  1  0  0  0
 38 39  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
 41112  1  0  0  0
 42 43  1  0  0  0
 42113  1  0  0  0
 42114  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43115  1  0  0  0
 44116  1  0  0  0
 44117  1  0  0  0
 44118  1  0  0  0
 45119  1  0  0  0
 45120  1  0  0  0
 45121  1  0  0  0
 46 47  1  0  0  0
 46122  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 54  1  0  0  0
 49 50  1  0  0  0
 49123  1  0  0  0
 50 51  1  0  0  0
 50124  1  0  0  0
 50125  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53126  1  0  0  0
 53127  1  0  0  0
 54 55  1  0  0  0
 54128  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 59  1  0  0  0
 57 58  1  0  0  0
 57129  1  0  0  0
 58130  1  0  0  0
 58131  1  0  0  0
 58132  1  0  0  0
 59 60  1  0  0  0
 59133  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62134  1  0  0  0
 63 64  1  0  0  0
 63135  1  0  0  0
 63136  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65137  1  0  0  0
 66 67  2  0  0  0
 66138  1  0  0  0
 67 68  1  0  0  0
 67139  1  0  0  0
 68 69  2  0  0  0
 68140  1  0  0  0
 69141  1  0  0  0
 70142  1  0  0  0
 70143  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181302

>  <PubChem CID>
71462792

>  <Formula>
C48H73N13O9

>  <Molecular Weight>
976.194000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]butanediamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C48H73N13O9/c1-27(2)22-35(44(67)56-33(18-12-20-54-48(52)53)43(66)57-34(40(51)63)25-31-16-10-7-11-17-31)59-46(69)38-19-13-21-61(38)47(70)37(23-28(3)4)60-45(68)36(26-39(50)62)58-41(64)29(5)55-42(65)32(49)24-30-14-8-6-9-15-30/h6-11,14-17,27-29,32-38H,12-13,18-26,49H2,1-5H3,(H2,50,62)(H2,51,63)(H,55,65)(H,56,67)(H,57,66)(H,58,64)(H,59,69)(H,60,68)(H4,52,53,54)/t29-,32-,33-,34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
LHVNYTHQATYMMA-YBHWYGJSSA-N

