Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:47:31 UTC

Update Date

2021-09-26 22:54:22 UTC

HMDB ID

HMDB0245737

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide

Description

4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluoro-n-methyl-l-phenylalanyl-n-methyl-l-valyl-3-(1,1-dimethylethyl)-n-ethyl-l-tyrosinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112100472D          

 40 41  0  0  0  0            999 V2000
    5.5414   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -2.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -1.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -2.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -1.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -5.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0245737
     RDKit          3D
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-eth...
 85 86  0  0  0  0  0  0  0  0999 V2000
   -3.6263   -3.9876   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -2.7374    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.6681    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.3432   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.9505   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.2425   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    1.1316   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    1.3441    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.8122    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.0280    2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.7785    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    1.9953    2.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.3084    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975    1.0583    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9559    2.3026    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.0335    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    0.4672   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0833    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.1976   -1.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.0561   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.0286    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.0090   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.0957   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.8447   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -2.4961   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.3162   -1.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    1.6047   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.5188   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.6355   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.1511   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    0.6381    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    1.0482    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.3277    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802    0.7592    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    1.9714    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973    2.3957    2.8902 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.7256    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.2767    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -1.3209   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -2.2856    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -4.1948   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -4.8314    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -3.8467    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -2.4216   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -2.9105    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -1.1650    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -0.2691    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.3540   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    1.8531   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.9923    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    2.3974    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    2.3363    3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109    2.7331   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9849    2.0439    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375    3.0876    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -0.6290    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723   -0.5868    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    0.5538    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    1.0150   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.5917   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    0.4417   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.7140   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.2699   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.9223   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.9418   -3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.5430   -5.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.1999   -4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -1.1360   -3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.1133   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.9065   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.7605   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.3551   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    1.4236   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.0164   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.4772   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    1.5896    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.0595    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.6319    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    0.1592    3.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    3.6803    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8842    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -1.6942   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -2.7227    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.8775    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -3.1407    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 18  8  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 34 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
M  END


  Mrv1652309112100472D          

 40 41  0  0  0  0            999 V2000
    5.5414   -4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -2.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -1.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -3.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -2.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -1.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   -3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -5.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245737

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=O)C(CC1=CC(=C(O)C=C1)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC

> <INCHI_IDENTIFIER>
InChI=1S/C31H45FN4O4/c1-9-34-28(38)24(18-21-12-15-26(37)23(16-21)31(4,5)6)35-29(39)27(19(2)3)36(8)30(40)25(33-7)17-20-10-13-22(32)14-11-20/h10-16,19,24-25,27,33,37H,9,17-18H2,1-8H3,(H,34,38)(H,35,39)

> <INCHI_KEY>
KSDWAJPUTRBIRR-UHFFFAOYSA-N

> <FORMULA>
C31H45FN4O4

> <MOLECULAR_WEIGHT>
556.723

> <EXACT_MASS>
556.342484108

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.98719524574137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylcarbamoyl)ethyl]-2-[3-(4-fluorophenyl)-N-methyl-2-(methylamino)propanamido]-3-methylbutanamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.246831835880574

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.845412777226127

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.132830984193749

> <JCHEM_PKA_STRONGEST_BASIC>
8.327313273668649

> <JCHEM_POLAR_SURFACE_AREA>
110.77000000000001

> <JCHEM_REFRACTIVITY>
155.32769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylcarbamoyl)ethyl]-2-[3-(4-fluorophenyl)-N-methyl-2-(methylamino)propanamido]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245737
     RDKit          3D
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-eth...
 85 86  0  0  0  0  0  0  0  0999 V2000
   -3.6263   -3.9876   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -2.7374    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.6681    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.3432   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.9505   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.2425   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    1.1316   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    1.3441    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.8122    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.0280    2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.7785    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    1.9953    2.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.3084    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975    1.0583    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9559    2.3026    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.0335    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    0.4672   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0833    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.1976   -1.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.0561   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.0286    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.0090   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.0957   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.8447   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -2.4961   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.3162   -1.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    1.6047   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.5188   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.6355   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.1511   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    0.6381    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    1.0482    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.3277    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802    0.7592    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    1.9714    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973    2.3957    2.8902 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.7256    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.2767    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -1.3209   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -2.2856    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -4.1948   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -4.8314    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -3.8467    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -2.4216   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -2.9105    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -1.1650    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -0.2691    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.3540   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    1.8531   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.9923    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    2.3974    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    2.3363    3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109    2.7331   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9849    2.0439    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375    3.0876    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -0.6290    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723   -0.5868    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    0.5538    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    1.0150   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.5917   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    0.4417   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.7140   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.2699   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.9223   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.9418   -3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.5430   -5.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.1999   -4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -1.1360   -3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.1133   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.9065   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.7605   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.3551   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    1.4236   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.0164   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.4772   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    1.5896    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.0595    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.6319    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    0.1592    3.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    3.6803    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8842    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -1.6942   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -2.7227    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.8775    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -3.1407    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 18  8  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 34 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.344  -8.094   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.840  -5.475   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.832  -4.311   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.319  -4.602   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336  -2.856   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.328  -1.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.815  -1.982   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311  -3.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.799  -3.729   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.791  -2.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.295  -1.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.807  -0.818   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.279  -2.856   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.295  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.791  -6.639   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.840  -4.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.750  -5.688   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.848  -2.565   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.856  -3.729   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.352  -5.184   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.368  -3.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.873  -1.982   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.385  -1.691   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.864  -0.818   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      14.377  -4.602   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.873  -6.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.889  -4.311   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.393  -2.856   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.897  -5.475   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.409  -5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.417  -6.348   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.930  -6.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.938  -7.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.434  -8.676   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.922  -8.967   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.913  -7.803   0.000  0.00  0.00           C+0
HETATM   38  F   UNK     0      22.442  -9.840   0.000  0.00  0.00           F+0
HETATM   39  N   UNK     0      16.393  -6.930   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      14.881  -7.221   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15   10   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35                                                            
CONECT   39   30   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0245737
HETATM    1  C1  UNL     1      -3.626  -3.988  -0.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.416  -2.737   0.161  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.497  -1.668   0.452  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.533  -1.343  -0.535  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.447  -1.950  -1.628  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.583  -0.242  -0.267  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.253   1.132  -0.375  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.370   1.344   0.534  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.173   1.812   1.822  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.266   2.028   2.641  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.540   1.778   2.177  1.00  0.00           C  
HETATM   12  O2  UNL     1      -6.633   1.995   2.996  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.713   1.308   0.881  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.098   1.058   0.441  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.956   2.303   0.487  1.00  0.00           C  
HETATM   16  C13 UNL     1      -7.719   0.033   1.400  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.194   0.467  -0.933  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.646   1.083   0.040  1.00  0.00           C  
HETATM   19  N2  UNL     1      -0.574  -0.198  -1.329  1.00  0.00           N  
HETATM   20  C16 UNL     1       0.810  -0.056  -1.058  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.134   0.029   0.151  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.799  -0.009  -2.134  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.743  -1.096  -3.145  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.871  -0.845  -4.148  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.845  -2.496  -2.689  1.00  0.00           C  
HETATM   26  N3  UNL     1       3.138   0.316  -1.651  1.00  0.00           N  
HETATM   27  C21 UNL     1       3.746   1.605  -2.052  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.922  -0.519  -0.833  1.00  0.00           C  
HETATM   29  O4  UNL     1       3.478  -1.635  -0.498  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.264  -0.151  -0.338  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.194   0.638   0.951  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.494   1.048   1.483  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.252   0.328   2.365  1.00  0.00           C  
HETATM   34  C27 UNL     1       8.480   0.759   2.840  1.00  0.00           C  
HETATM   35  C28 UNL     1       8.992   1.971   2.424  1.00  0.00           C  
HETATM   36  F1  UNL     1      10.197   2.396   2.890  1.00  0.00           F  
HETATM   37  C29 UNL     1       8.254   2.726   1.534  1.00  0.00           C  
HETATM   38  C30 UNL     1       7.041   2.277   1.077  1.00  0.00           C  
HETATM   39  N4  UNL     1       6.105  -1.321  -0.162  1.00  0.00           N  
HETATM   40  C31 UNL     1       5.638  -2.286   0.766  1.00  0.00           C  
HETATM   41  H1  UNL     1      -3.658  -4.195  -1.184  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.059  -4.831   0.466  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.552  -3.847   0.158  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.032  -2.422  -0.698  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.050  -2.911   1.067  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.542  -1.165   1.362  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.085  -0.269   0.694  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.506   1.354  -1.450  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.418   1.853  -0.139  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.154   1.992   2.139  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.069   2.397   3.651  1.00  0.00           H  
HETATM   52  H12 UNL     1      -6.475   2.336   3.930  1.00  0.00           H  
HETATM   53  H13 UNL     1      -8.111   2.733  -0.542  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.985   2.044   0.849  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.538   3.088   1.148  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.924  -0.629   1.758  1.00  0.00           H  
HETATM   57  H17 UNL     1      -8.472  -0.587   0.833  1.00  0.00           H  
HETATM   58  H18 UNL     1      -8.291   0.554   2.192  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.669   1.015  -1.719  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.823  -0.592  -0.958  1.00  0.00           H  
HETATM   61  H21 UNL     1      -8.292   0.442  -1.188  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.786   0.714  -0.978  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.877  -0.270  -2.319  1.00  0.00           H  
HETATM   64  H24 UNL     1       1.500   0.922  -2.742  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.805  -0.942  -3.743  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.788  -1.543  -5.016  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.968   0.200  -4.433  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.836  -1.136  -3.640  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.270  -3.113  -3.457  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.885  -2.907  -2.806  1.00  0.00           H  
HETATM   71  H31 UNL     1       1.360  -2.761  -1.742  1.00  0.00           H  
HETATM   72  H32 UNL     1       3.707   2.355  -1.271  1.00  0.00           H  
HETATM   73  H33 UNL     1       4.720   1.424  -2.521  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.103   2.016  -2.889  1.00  0.00           H  
HETATM   75  H35 UNL     1       5.754   0.477  -1.104  1.00  0.00           H  
HETATM   76  H36 UNL     1       4.628   1.590   0.736  1.00  0.00           H  
HETATM   77  H37 UNL     1       4.574   0.060   1.673  1.00  0.00           H  
HETATM   78  H38 UNL     1       6.885  -0.632   2.724  1.00  0.00           H  
HETATM   79  H39 UNL     1       9.059   0.159   3.542  1.00  0.00           H  
HETATM   80  H40 UNL     1       8.677   3.680   1.219  1.00  0.00           H  
HETATM   81  H41 UNL     1       6.481   2.884   0.383  1.00  0.00           H  
HETATM   82  H42 UNL     1       6.514  -1.694  -1.022  1.00  0.00           H  
HETATM   83  H43 UNL     1       6.525  -2.723   1.289  1.00  0.00           H  
HETATM   84  H44 UNL     1       4.980  -1.877   1.527  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.187  -3.141   0.187  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46
CONECT    4    5    5    6
CONECT    6    7   19   47
CONECT    7    8   48   49
CONECT    8    9    9   18
CONECT    9   10   50
CONECT   10   11   11   51
CONECT   11   12   13
CONECT   12   52
CONECT   13   14   18   18
CONECT   14   15   16   17
CONECT   15   53   54   55
CONECT   16   56   57   58
CONECT   17   59   60   61
CONECT   18   62
CONECT   19   20   63
CONECT   20   21   21   22
CONECT   22   23   26   64
CONECT   23   24   25   65
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   28
CONECT   27   72   73   74
CONECT   28   29   29   30
CONECT   30   31   39   75
CONECT   31   32   76   77
CONECT   32   33   33   38
CONECT   33   34   78
CONECT   34   35   35   79
CONECT   35   36   37
CONECT   37   38   38   80
CONECT   38   81
CONECT   39   40   82
CONECT   40   83   84   85
END

HMDB0245737
     RDKit          3D
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-eth...
 85 86  0  0  0  0  0  0  0  0999 V2000
   -3.6263   -3.9876   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -2.7374    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.6681    0.4516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.3432   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.9505   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.2425   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    1.1316   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    1.3441    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.8122    1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.0280    2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    1.7785    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    1.9953    2.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.3084    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975    1.0583    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9559    2.3026    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191    0.0335    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    0.4672   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0833    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -0.1976   -1.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.0561   -1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.0286    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.0090   -2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -1.0957   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.8447   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -2.4961   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.3162   -1.6509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    1.6047   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -0.5188   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.6355   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.1511   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    0.6381    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    1.0482    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.3277    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802    0.7592    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    1.9714    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973    2.3957    2.8902 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.7256    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.2767    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -1.3209   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -2.2856    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -4.1948   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -4.8314    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -3.8467    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -2.4216   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -2.9105    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -1.1650    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -0.2691    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.3540   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176    1.8531   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.9923    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    2.3974    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    2.3363    3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109    2.7331   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9849    2.0439    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375    3.0876    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -0.6290    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723   -0.5868    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    0.5538    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    1.0150   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.5917   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    0.4417   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.7140   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.2699   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.9223   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.9418   -3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.5430   -5.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.1999   -4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -1.1360   -3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.1133   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.9065   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.7605   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    2.3551   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    1.4236   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.0164   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.4772   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    1.5896    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.0595    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851   -0.6319    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588    0.1592    3.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    3.6803    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8842    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137   -1.6942   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -2.7227    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.8775    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -3.1407    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  1  0
 18  8  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 34 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₅FN₄O₄

Average Molecular Weight

556.723

Monoisotopic Molecular Weight

556.342484108

IUPAC Name

N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylcarbamoyl)ethyl]-2-[3-(4-fluorophenyl)-N-methyl-2-(methylamino)propanamido]-3-methylbutanamide

Traditional Name

N-[2-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylcarbamoyl)ethyl]-2-[3-(4-fluorophenyl)-N-methyl-2-(methylamino)propanamido]-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CCNC(=O)C(CC1=CC(=C(O)C=C1)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC

InChI Identifier

InChI=1S/C31H45FN4O4/c1-9-34-28(38)24(18-21-12-15-26(37)23(16-21)31(4,5)6)35-29(39)27(19(2)3)36(8)30(40)25(33-7)17-20-10-13-22(32)14-11-20/h10-16,19,24-25,27,33,37H,9,17-18H2,1-8H3,(H,34,38)(H,35,39)

InChI Key

KSDWAJPUTRBIRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Fluorobenzene
Aralkylamine
Halobenzene
Phenol
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Organic 1,3-dipolar compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organofluoride
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.21	ALOGPS
logP	4.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.77 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.33 m³·mol⁻¹	ChemAxon
Polarizability	60.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	228.45	30932474
DeepCCS	[M-H]-	226.055	30932474
DeepCCS	[M-2H]-	259.266	30932474
DeepCCS	[M+Na]+	234.363	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide	CCNC(=O)C(CC1=CC(=C(O)C=C1)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC	4473.9	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide	CCNC(=O)C(CC1=CC(=C(O)C=C1)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC	2700.1	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide	CCNC(=O)C(CC1=CC(=C(O)C=C1)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC	3789.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C	3780.0	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C	3550.9	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C	4427.7	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #2	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C	3734.6	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #2	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C	3511.8	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #2	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C	4385.1	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C	3883.5	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C	3534.6	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C	4474.0	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C)[Si](C)(C)C	3727.9	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C)[Si](C)(C)C	3646.1	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C)[Si](C)(C)C	4514.7	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #5	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3863.7	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #5	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3678.8	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #5	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	4589.9	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #6	CCNC(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3822.1	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #6	CCNC(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3643.7	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TMS,isomer #6	CCNC(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	4547.0	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C)[Si](C)(C)C	3767.3	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C)[Si](C)(C)C	3626.2	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C)[Si](C)(C)C	4182.2	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #2	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3906.8	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #2	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3649.8	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #2	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	4260.7	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3865.2	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	3618.1	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C	4223.9	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3851.4	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3752.8	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4340.3	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,4TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3920.7	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,4TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3746.1	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,4TMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4065.3	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C	4228.6	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C	3872.4	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C	4503.1	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #2	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C	4187.7	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #2	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C	3848.4	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #2	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C	4457.5	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C	4368.8	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C	3864.6	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C	4561.9	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4174.3	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3961.8	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4592.4	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #5	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4363.9	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #5	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3991.5	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #5	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4675.4	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #6	CCNC(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4338.7	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #6	CCNC(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3970.2	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,2TBDMS,isomer #6	CCNC(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4630.2	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4415.3	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4106.0	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #1	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)NC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4332.8	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #2	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4600.7	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #2	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.0	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #2	CCN(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)NC(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4404.4	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4577.7	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4106.9	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #3	CCNC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4368.2	Standard polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4541.0	Semi standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4228.6	Standard non polar	33892256
4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide,3TBDMS,isomer #4	CCN(C(=O)C(CC1=CC=C(O)C(C(C)(C)C)=C1)N(C(=O)C(C(C)C)N(C)C(=O)C(CC1=CC=C(F)C=C1)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4487.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide 10V, Positive-QTOF	splash10-0a4i-0234190000-7ca451fbd7480c302927	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide 20V, Positive-QTOF	splash10-0ue9-2951010000-b915c8505894b8e6d6e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide 40V, Positive-QTOF	splash10-114i-0900000000-25a5f5e7602cf4cfe1c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide 10V, Negative-QTOF	splash10-0a4i-0021090000-3586c854523a116cd481	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide 20V, Negative-QTOF	splash10-0a4i-1981020000-c3c93f5cdfe3fb1e1486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide 40V, Negative-QTOF	splash10-0axu-4973000000-826dc256fafbcc4ad69e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85327393

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide (HMDB0245737)

MOL for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

3D MOL for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

3D SDF for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

3D-SDF for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

PDB for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

3D PDB for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

SMILES for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

INCHI for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

Structure for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

3D Structure for HMDB0245737 (4-Fluoro-N-methyl-L-phenylalanyl-N-methyl-L-valyl-3-(1,1-dimethylethyl)-N-ethyl-L-tyrosinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra