
 CHEMBL1802484

117119  0  0  0  0  0  0  0  0999 V2000
   18.4597    2.2136    8.7087 C   0  0  0  0  0
   17.3026    2.4133    7.7653 C   0  0  0  0  0
   16.3050    1.7025    7.7984 O   0  0  0  0  0
   17.4643    3.4713    6.9005 N   0  0  0  0  0
   16.5275    3.6969    5.8166 C   0  0  0  0  0
   17.0649    3.0861    4.5190 C   0  0  0  0  0
   17.6854    2.0269    4.4726 O   0  0  0  0  0
   16.7961    3.8318    3.3897 N   0  0  0  0  0
   17.3523    3.4159    2.1213 C   0  0  0  0  0
   16.7246    4.2127    0.9882 C   0  0  0  0  0
   17.1213    5.3327    0.6783 O   0  0  0  0  0
   15.6361    3.6078    0.3972 N   0  0  0  0  0
   14.9814    4.2334   -0.7402 C   0  0  0  0  0
   14.5810    3.2212   -1.8272 C   0  0  0  0  0
   13.5893    2.1382   -1.4676 C   0  0  0  0  0
   12.2379    2.2774   -1.8149 C   0  0  0  0  0
   11.3304    1.2434   -1.5757 C   0  0  0  0  0
   11.7604    0.0614   -0.9780 C   0  0  0  0  0
   13.0963   -0.0826   -0.6092 C   0  0  0  0  0
   14.0071    0.9492   -0.8527 C   0  0  0  0  0
   13.7985    5.1365   -0.3256 C   0  0  0  0  0
   12.8497    4.7456    0.3452 O   0  0  0  0  0
   13.8977    6.4278   -0.8019 N   0  0  0  0  0
   12.7685    7.3553   -0.8460 C   0  0  0  0  0
   12.1937    7.7639    0.5179 C   0  0  0  0  0
   13.1335    8.4996    1.3097 O   0  0  0  0  0
   13.2155    8.5799   -1.6700 C   0  0  0  0  0
   12.7960    8.7848   -2.8065 O   0  0  0  0  0
   14.1741    9.3761   -1.0742 N   0  0  0  0  0
   14.7541   10.5363   -1.7499 C   0  0  0  0  0
   13.7915   11.7230   -1.9801 C   0  0  0  0  0
   13.0939   12.3249   -0.7785 C   0  0  0  0  0
   13.3157   13.6628   -0.4249 C   0  0  0  0  0
   12.6303   14.2372    0.6490 C   0  0  0  0  0
   11.7244   13.4808    1.3894 C   0  0  0  0  0
   11.4860   12.1556    1.0425 C   0  0  0  0  0
   12.1531   11.5914   -0.0447 C   0  0  0  0  0
   16.0973   10.9613   -1.1137 C   0  0  0  0  0
   17.1589   10.8177   -1.7219 O   0  0  0  0  0
   16.0553   11.4913    0.1583 N   0  0  0  0  0
   17.2776   11.8954    0.8562 C   0  0  0  0  0
   17.6794   13.3583    0.6034 C   0  0  0  0  0
   18.1363   13.7097   -0.8118 C   0  0  0  0  0
   18.7141   15.1303   -0.8740 C   0  0  0  0  0
   17.7178   16.0996   -0.4218 N   0  0  0  0  0
   17.8249   16.6757    0.7127 C   0  0  0  0  0
   18.7509   16.5497    1.6874 N   0  0  0  0  0
   16.8864   17.5680    1.0971 N   0  0  0  0  0
   17.1071   11.6343    2.3785 C   0  0  0  0  0
   17.2261   10.5149    2.8767 O   0  0  0  0  0
   16.6373   12.6986    3.1224 N   0  0  0  0  0
   16.3452   12.6261    4.5699 C   0  0  0  0  0
   16.5183   14.0360    5.1710 C   0  0  0  0  0
   16.4920   14.1494    6.6772 C   0  0  0  0  0
   17.6439   13.9369    7.4456 C   0  0  0  0  0
   17.6000   14.0697    8.8372 C   0  0  0  0  0
   16.4061   14.4066    9.4738 C   0  0  0  0  0
   15.2569   14.6234    8.7209 C   0  0  0  0  0
   15.3038   14.5049    7.3324 C   0  0  0  0  0
   14.9148   12.0544    4.7419 C   0  0  0  0  0
   14.0828   12.4432    5.5523 O   0  0  0  0  0
   14.6251   10.9504    3.9844 N   0  0  0  0  0
   18.9352    1.2524    8.4974 H   0  0  0  0  0
   18.0854    2.2257    9.7358 H   0  0  0  0  0
   19.2081    3.0049    8.6083 H   0  0  0  0  0
   18.3969    3.8452    6.7860 H   0  0  0  0  0
   16.4175    4.7797    5.7089 H   0  0  0  0  0
   15.5511    3.2537    6.0344 H   0  0  0  0  0
   16.5594    4.8125    3.4919 H   0  0  0  0  0
   17.1918    2.3431    1.9729 H   0  0  0  0  0
   18.4329    3.5993    2.1299 H   0  0  0  0  0
   15.0927    2.9483    0.9466 H   0  0  0  0  0
   15.7302    4.8799   -1.2158 H   0  0  0  0  0
   15.4912    2.7225   -2.1886 H   0  0  0  0  0
   14.1918    3.7714   -2.6939 H   0  0  0  0  0
   11.8811    3.1883   -2.2904 H   0  0  0  0  0
   10.2890    1.3581   -1.8651 H   0  0  0  0  0
   11.0557   -0.7478   -0.8037 H   0  0  0  0  0
   13.4315   -1.0069   -0.1453 H   0  0  0  0  0
   15.0501    0.8025   -0.5823 H   0  0  0  0  0
   14.7566    6.7219   -1.2549 H   0  0  0  0  0
   11.9736    6.8498   -1.4092 H   0  0  0  0  0
   11.8766    6.8928    1.0973 H   0  0  0  0  0
   11.3154    8.4022    0.3705 H   0  0  0  0  0
   12.6831    8.6746    2.1564 H   0  0  0  0  0
   14.3624    9.2158   -0.0831 H   0  0  0  0  0
   15.0247   10.1777   -2.7541 H   0  0  0  0  0
   13.0064   11.4214   -2.6859 H   0  0  0  0  0
   14.3524   12.5151   -2.4946 H   0  0  0  0  0
   14.0029   14.2811   -1.0005 H   0  0  0  0  0
   12.7880   15.2842    0.8951 H   0  0  0  0  0
   11.1847   13.9296    2.2194 H   0  0  0  0  0
   10.7607   11.5682    1.5995 H   0  0  0  0  0
   11.9021   10.5777   -0.3346 H   0  0  0  0  0
   15.1603   11.5927    0.6255 H   0  0  0  0  0
   18.1037   11.2509    0.5291 H   0  0  0  0  0
   18.4920   13.6106    1.2974 H   0  0  0  0  0
   16.8316   14.0089    0.8450 H   0  0  0  0  0
   17.2878   13.6356   -1.5015 H   0  0  0  0  0
   18.9019   13.0023   -1.1498 H   0  0  0  0  0
   18.9693   15.3643   -1.9140 H   0  0  0  0  0
   19.6563   15.1836   -0.3182 H   0  0  0  0  0
   19.3649   15.7509    1.6099 H   0  0  0  0  0
   18.3644   16.6369    2.6198 H   0  0  0  0  0
   16.2938   17.7992    0.3046 H   0  0  0  0  0
   17.2943   18.4101    1.4860 H   0  0  0  0  0
   16.1420   13.4266    2.6218 H   0  0  0  0  0
   17.0461   11.9209    5.0335 H   0  0  0  0  0
   15.7613   14.7116    4.7494 H   0  0  0  0  0
   17.4783   14.4516    4.8296 H   0  0  0  0  0
   18.5881   13.6799    6.9720 H   0  0  0  0  0
   18.4976   13.9110    9.4294 H   0  0  0  0  0
   16.3698   14.4992   10.5560 H   0  0  0  0  0
   14.3204   14.8795    9.2093 H   0  0  0  0  0
   14.3927   14.6776    6.7627 H   0  0  0  0  0
   15.3888   10.4041    3.5892 H   0  0  0  0  0
   13.7637   10.4728    4.2042 H   0  0  0  0  0
  1  2  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  1 65  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 66  1  0  0  0
  5  6  1  0  0  0
  5 67  1  0  0  0
  5 68  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 69  1  0  0  0
  9 10  1  0  0  0
  9 70  1  0  0  0
  9 71  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 72  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 73  1  0  0  0
 14 15  1  0  0  0
 14 74  1  0  0  0
 14 75  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 76  1  0  0  0
 17 18  2  0  0  0
 17 77  1  0  0  0
 18 19  1  0  0  0
 18 78  1  0  0  0
 19 20  2  0  0  0
 19 79  1  0  0  0
 20 80  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 81  1  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 25 26  1  0  0  0
 25 83  1  0  0  0
 25 84  1  0  0  0
 26 85  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 86  1  0  0  0
 30 38  1  0  0  0
 30 31  1  0  0  0
 30 87  1  0  0  0
 31 32  1  0  0  0
 31 88  1  0  0  0
 31 89  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 90  1  0  0  0
 34 35  2  0  0  0
 34 91  1  0  0  0
 35 36  1  0  0  0
 35 92  1  0  0  0
 36 37  2  0  0  0
 36 93  1  0  0  0
 37 94  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40 95  1  0  0  0
 41 49  1  0  0  0
 41 42  1  0  0  0
 41 96  1  0  0  0
 42 43  1  0  0  0
 42 97  1  0  0  0
 42 98  1  0  0  0
 43 44  1  0  0  0
 43 99  1  0  0  0
 43100  1  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 44102  1  0  0  0
 45 46  2  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 47103  1  0  0  0
 47104  1  0  0  0
 48105  1  0  0  0
 48106  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  1  0  0  0
 51107  1  0  0  0
 52 60  1  0  0  0
 52 53  1  0  0  0
 52108  1  0  0  0
 53 54  1  0  0  0
 53109  1  0  0  0
 53110  1  0  0  0
 54 55  2  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55111  1  0  0  0
 56 57  2  0  0  0
 56112  1  0  0  0
 57 58  1  0  0  0
 57113  1  0  0  0
 58 59  2  0  0  0
 58114  1  0  0  0
 59115  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62116  1  0  0  0
 62117  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1802484

>  <PubChem CID>
56662989

>  <Formula>
C42H55N11O9

>  <Molecular Weight>
857.970000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=O)NCC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N

>  <Isomeric SMILES>
CC(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H55N11O9/c1-26(55)47-23-35(56)48-24-36(57)49-32(21-28-14-7-3-8-15-28)39(60)53-34(25-54)41(62)52-33(22-29-16-9-4-10-17-29)40(61)50-30(18-11-19-46-42(44)45)38(59)51-31(37(43)58)20-27-12-5-2-6-13-27/h2-10,12-17,30-34,54H,11,18-25H2,1H3,(H2,43,58)(H,47,55)(H,48,56)(H,49,57)(H,50,61)(H,51,59)(H,52,62)(H,53,60)(H4,44,45,46)/t30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
JFOXWXSWULUXCX-LJADHVKFSA-N

