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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:25:37 UTC

Update Date

2021-09-26 23:04:03 UTC

HMDB ID

HMDB0251803

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-T-Boc-leu-gly-arg P-nitroanilide

Description

N-T-Boc-leu-gly-arg P-nitroanilide, also known as boc-leu-gly-arg-pna, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on N-T-Boc-leu-gly-arg P-nitroanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-t-boc-leu-gly-arg p-nitroanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-T-Boc-leu-gly-arg P-nitroanilide 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


  Mrv1652309112111252D          

 40 40  0  0  0  0            999 V2000
   -0.3488   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -5.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8918   -8.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2420   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5091   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8593   -6.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -7.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -7.2960    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END

HMDB0251803
     RDKit          3D
N-T-Boc-leu-gly-arg P-nitroanilide
 80 80  0  0  0  0  0  0  0  0999 V2000
    3.1125   -2.1969   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.7271   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1942   -1.4832    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2749    0.7226    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.9138   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    1.7212    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    2.9316   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    3.7683    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.6972   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    3.8100   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -1.5506    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5787   -2.7369    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5213   -0.8088   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -2.2262    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -2.8912   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -4.2430   -0.6004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -5.1128   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -4.8226   -1.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -6.4290   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.1487    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.3710    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    2.1641    0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    3.5419    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    4.4159    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    5.7564   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    6.2844   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    7.6798   -0.4051 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3136    8.1286   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    8.4967   -0.5459 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5670    5.4528   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    4.0839    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -1.1612   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -2.1370   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -2.8077   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.1264   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.6605   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -4.6848   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -4.0262   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -3.4077    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -3.4214   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.1544   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.7048    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    3.1473    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    4.4483   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    4.3957    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.4707   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    2.6732   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.7095   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    3.8348    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.5649   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    4.8566   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.5920    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -3.7874    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.3554    3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.2720    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2457    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -0.1782   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.8671   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.7525    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9970   -2.9466   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8981   -4.8281   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -7.2239   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -6.5934    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    1.8410    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    3.9865    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    6.4465   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    5.8484   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    3.4655    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 40 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 39 79  1  0
 40 80  1  0
M  CHG  2  36   1  38  -1
M  END


  Mrv1652309112111252D          

 40 40  0  0  0  0            999 V2000
   -0.3488   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -5.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -7.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -8.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -8.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918   -3.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -3.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -3.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -1.4550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6724   -1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5091   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -7.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -6.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -7.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -7.2960    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END
> <DATABASE_ID>
HMDB0251803

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N8O7/c1-15(2)13-19(32-24(37)40-25(3,4)5)21(35)29-14-20(34)31-18(7-6-12-28-23(26)27)22(36)30-16-8-10-17(11-9-16)33(38)39/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H,29,35)(H,30,36)(H,31,34)(H,32,37)(H4,26,27,28)

> <INCHI_KEY>
XYZOMPCEZFRTOR-UHFFFAOYSA-N

> <FORMULA>
C25H40N8O7

> <MOLECULAR_WEIGHT>
564.644

> <EXACT_MASS>
564.30199566

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.548664997934715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-(1-{[({4-[(diaminomethylidene)amino]-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.642787389405346

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.47077886717376

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759993821014731

> <JCHEM_PKA_STRONGEST_BASIC>
10.842638099410308

> <JCHEM_POLAR_SURFACE_AREA>
233.16999999999996

> <JCHEM_REFRACTIVITY>
146.87560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-(1-{[({4-[(diaminomethylidene)amino]-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251803
     RDKit          3D
N-T-Boc-leu-gly-arg P-nitroanilide
 80 80  0  0  0  0  0  0  0  0999 V2000
    3.1125   -2.1969   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.7271   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -4.1389   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -2.8239    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.4832    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.4820    0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7226    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.9138   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    1.7212    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    2.9316   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    3.7683    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.6972   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    3.8100   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -1.5506    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -0.5319    2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.7202    1.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -2.7369    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.8275    2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.6637    3.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.1359    1.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.2400    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.8088   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -2.2262    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -2.8912   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -4.2430   -0.6004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -5.1128   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -4.8226   -1.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -6.4290   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.1487    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.3710    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    2.1641    0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    3.5419    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    4.4159    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    5.7564   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    6.2844   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    7.6798   -0.4051 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3136    8.1286   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    8.4967   -0.5459 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5670    5.4528   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    4.0839    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -1.1612   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -2.1370   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -2.8077   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.1264   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.6605   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -4.6848   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -4.0262   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -3.4077    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -3.4214   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.1544   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.7048    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    3.1473    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    4.4483   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    4.3957    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.4707   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    2.6732   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.7095   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    3.8348    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.5649   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    4.8566   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.5920    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -3.7874    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.3554    3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.2720    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2457    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -0.1782   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.8671   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.7525    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620   -2.1215    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -2.3359   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.9466   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -4.5934   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -4.8281   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -7.2239   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -6.5934    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    1.8410    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    3.9865    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    6.4465   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    5.8484   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    3.4655    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 40 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 39 79  1  0
 40 80  1  0
M  CHG  2  36   1  38  -1
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      -0.651 -14.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.155 -12.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.147 -11.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.171 -10.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.163  -9.701   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -8.246   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.651  -9.992   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.357  -8.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.869  -9.119   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.373 -10.574   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.878  -7.955   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.390  -8.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.894  -9.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.886 -10.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.390 -12.320   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.382 -13.484   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.886 -14.939   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.878 -16.103   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       5.398 -15.230   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.398  -7.081   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.894  -5.626   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       6.910  -7.372   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.918  -6.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.414  -4.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.422  -3.589   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.935  -3.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.439  -5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.431  -6.499   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.943  -2.716   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0      12.455  -3.007   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.439  -1.261   0.000  0.00  0.00           O-1
HETATM   33  N   UNK     0      -4.684 -10.574   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.692 -11.738   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.188 -13.193   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.204 -11.447   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.212 -12.611   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.220 -13.775   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.376 -11.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.048 -13.619   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0251803
HETATM    1  C1  UNL     1       3.113  -2.197  -2.321  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.772  -2.727  -1.084  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.320  -4.139  -1.334  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.770  -2.824   0.055  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.194  -1.483   0.369  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.153  -0.482   0.755  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.275   0.723   0.025  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.535   0.914  -0.967  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.173   1.721   0.341  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.356   2.932  -0.313  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.457   3.768   0.337  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.790   2.697  -1.740  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.127   3.810  -0.338  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.172  -1.551   1.430  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.970  -0.532   2.142  1.00  0.00           O  
HETATM   16  N2  UNL     1       0.423  -2.720   1.669  1.00  0.00           N  
HETATM   17  C12 UNL     1      -0.579  -2.737   2.710  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.673  -1.827   2.382  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.621  -1.664   3.239  1.00  0.00           O  
HETATM   20  N3  UNL     1      -1.708  -1.136   1.148  1.00  0.00           N  
HETATM   21  C14 UNL     1      -2.834  -0.240   0.881  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.521  -0.809  -0.349  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.943  -2.226   0.066  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.639  -2.891  -1.082  1.00  0.00           C  
HETATM   25  N4  UNL     1      -4.992  -4.243  -0.600  1.00  0.00           N  
HETATM   26  C18 UNL     1      -4.038  -5.113  -0.704  1.00  0.00           C  
HETATM   27  N5  UNL     1      -2.756  -4.823  -1.230  1.00  0.00           N  
HETATM   28  N6  UNL     1      -4.289  -6.429  -0.261  1.00  0.00           N  
HETATM   29  C19 UNL     1      -2.365   1.149   0.695  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.150   1.371   0.782  1.00  0.00           O  
HETATM   31  N7  UNL     1      -3.294   2.164   0.427  1.00  0.00           N  
HETATM   32  C20 UNL     1      -3.052   3.542   0.219  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.141   4.416   0.071  1.00  0.00           C  
HETATM   34  C22 UNL     1      -3.926   5.756  -0.131  1.00  0.00           C  
HETATM   35  C23 UNL     1      -2.644   6.284  -0.197  1.00  0.00           C  
HETATM   36  N8  UNL     1      -2.474   7.680  -0.405  1.00  0.00           N1+
HETATM   37  O6  UNL     1      -1.314   8.129  -0.455  1.00  0.00           O  
HETATM   38  O7  UNL     1      -3.578   8.497  -0.546  1.00  0.00           O1-
HETATM   39  C24 UNL     1      -1.567   5.453  -0.056  1.00  0.00           C  
HETATM   40  C25 UNL     1      -1.802   4.084   0.151  1.00  0.00           C  
HETATM   41  H1  UNL     1       3.503  -1.161  -2.495  1.00  0.00           H  
HETATM   42  H2  UNL     1       2.024  -2.137  -2.293  1.00  0.00           H  
HETATM   43  H3  UNL     1       3.370  -2.808  -3.232  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.615  -2.126  -0.726  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.308  -4.661  -0.362  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.663  -4.685  -2.059  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.345  -4.026  -1.746  1.00  0.00           H  
HETATM   48  H8  UNL     1       3.134  -3.408   0.900  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.910  -3.421  -0.391  1.00  0.00           H  
HETATM   50  H10 UNL     1       1.636  -1.154  -0.556  1.00  0.00           H  
HETATM   51  H11 UNL     1       3.741  -0.705   1.594  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.316   3.147   0.661  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.842   4.448  -0.453  1.00  0.00           H  
HETATM   54  H14 UNL     1       5.069   4.396   1.159  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.524   3.471  -2.060  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.887   2.673  -2.390  1.00  0.00           H  
HETATM   57  H17 UNL     1       5.295   1.709  -1.793  1.00  0.00           H  
HETATM   58  H18 UNL     1       2.597   3.835   0.628  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.501   3.565  -1.208  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.488   4.857  -0.521  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.596  -3.592   1.086  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.941  -3.787   2.879  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.128  -2.355   3.674  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.975  -1.272   0.440  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.555  -0.246   1.720  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.392  -0.178  -0.602  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.784  -0.867  -1.172  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.057  -2.753   0.414  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.662  -2.122   0.908  1.00  0.00           H  
HETATM   70  H30 UNL     1      -5.552  -2.336  -1.390  1.00  0.00           H  
HETATM   71  H31 UNL     1      -3.997  -2.947  -1.984  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.636  -4.593  -2.245  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.898  -4.828  -0.623  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.111  -7.224  -0.891  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.651  -6.593   0.694  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.328   1.841   0.373  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.142   3.986   0.125  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.776   6.446  -0.247  1.00  0.00           H  
HETATM   79  H39 UNL     1      -0.554   5.848  -0.103  1.00  0.00           H  
HETATM   80  H40 UNL     1      -0.928   3.465   0.251  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5   48   49
CONECT    5    6   14   50
CONECT    6    7   51
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   12   13
CONECT   11   52   53   54
CONECT   12   55   56   57
CONECT   13   58   59   60
CONECT   14   15   15   16
CONECT   16   17   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21   64
CONECT   21   22   29   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   70   71
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   72   73
CONECT   28   74   75
CONECT   29   30   30   31
CONECT   31   32   76
CONECT   32   33   33   40
CONECT   33   34   77
CONECT   34   35   35   78
CONECT   35   36   39
CONECT   36   37   37   38
CONECT   39   40   40   79
CONECT   40   80
END

HMDB0251803
     RDKit          3D
N-T-Boc-leu-gly-arg P-nitroanilide
 80 80  0  0  0  0  0  0  0  0999 V2000
    3.1125   -2.1969   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.7271   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -4.1389   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -2.8239    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.4832    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.4820    0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7226    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.9138   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    1.7212    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    2.9316   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    3.7683    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.6972   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    3.8100   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -1.5506    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -0.5319    2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.7202    1.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -2.7369    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.8275    2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.6637    3.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.1359    1.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.2400    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -0.8088   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -2.2262    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -2.8912   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -4.2430   -0.6004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -5.1128   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -4.8226   -1.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -6.4290   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.1487    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.3710    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    2.1641    0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    3.5419    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    4.4159    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    5.7564   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    6.2844   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    7.6798   -0.4051 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3136    8.1286   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    8.4967   -0.5459 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5670    5.4528   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    4.0839    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -1.1612   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -2.1370   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -2.8077   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.1264   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.6605   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -4.6848   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -4.0262   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -3.4077    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -3.4214   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.1544   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.7048    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3161    3.1473    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    4.4483   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    4.3957    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.4707   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    2.6732   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.7095   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    3.8348    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.5649   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    4.8566   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.5920    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -3.7874    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.3554    3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.2720    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.2457    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -0.1782   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.8671   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -2.7525    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620   -2.1215    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -2.3359   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.9466   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -4.5934   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -4.8281   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -7.2239   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -6.5934    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    1.8410    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    3.9865    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    6.4465   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    5.8484   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    3.4655    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 40 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 39 79  1  0
 40 80  1  0
M  CHG  2  36   1  38  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyloxycarbonyl-leucyl-glycyl-arginyl-para-nitroanilide	HMDB
Butyloxycarbonyl-leucyl-glycyl-arginine-4-nitroanilide	HMDB
N-Tert-butoxycarbonyl-L-leucyl-L-glycyl-L-arginine-p-nitroaniline	HMDB
Boc-leu-gly-arg-pna	HMDB

Chemical Formula

C₂₅H₄₀N₈O₇

Average Molecular Weight

564.644

Monoisotopic Molecular Weight

564.30199566

IUPAC Name

tert-butyl N-(1-{[({4-[(diaminomethylidene)amino]-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate

Traditional Name

tert-butyl N-(1-{[({4-[(diaminomethylidene)amino]-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C25H40N8O7/c1-15(2)13-19(32-24(37)40-25(3,4)5)21(35)29-14-20(34)31-18(7-6-12-28-23(26)27)22(36)30-16-8-10-17(11-9-16)33(38)39/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H,29,35)(H,30,36)(H,31,34)(H,32,37)(H4,26,27,28)

InChI Key

XYZOMPCEZFRTOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Nitrobenzene
Anilide
Nitroaromatic compound
N-arylamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Carbamic acid ester
Secondary carboxylic acid amide
Carboxamide group
Organic nitro compound
C-nitro compound
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic salt
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic zwitterion
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)

Source

Exogenous

Exogenous (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	1.21	ALOGPS
logP	0.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	233.17 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	146.88 m³·mol⁻¹	ChemAxon
Polarizability	59.55 Å³	ChemAxon
Number of Rings	1	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]+	220.713	30932474
DeepCCS	[M-H]-	218.317	30932474
DeepCCS	[M-2H]-	251.2	30932474
DeepCCS	[M+Na]+	226.512	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-T-Boc-leu-gly-arg P-nitroanilide	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4957.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3688.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4750.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4669.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4011.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7898.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4433.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3915.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7986.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4488.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4018.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8012.3	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4421.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4034.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8064.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4333.1	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3858.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7993.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4738.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3916.1	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7183.3	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4381.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4041.1	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7693.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4276.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3901.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7607.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4243.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3897.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7662.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4531.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3923.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7427.5	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4597.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4010.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7465.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4520.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4022.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7516.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4556.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4055.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7465.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4409.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3848.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7423.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #7	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4381.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #7	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3965.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #7	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7611.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #8	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4335.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #8	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3979.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #8	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7656.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4248.3	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3838.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7573.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4587.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3844.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #1	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6629.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4449.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4040.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7140.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4470.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4078.5	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7107.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4343.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3897.5	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7046.3	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #13	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4414.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #13	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4084.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #13	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7152.5	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #14	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4303.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #14	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3881.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #14	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7095.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #15	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4332.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #15	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3931.5	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #15	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7057.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4286.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4030.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #16	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7321.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #17	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4209.4	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #17	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3911.4	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #17	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7237.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #18	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4173.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #18	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3899.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #18	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7282.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #19	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4184.4	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #19	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3944.5	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #19	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7321.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #2	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4653.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #2	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3926.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #2	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6667.3	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4580.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3926.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6715.7	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4563.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3999.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6532.3	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4502.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3743.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6599.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #6	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4473.8	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #6	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3967.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #6	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7053.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #7	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4403.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #7	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3973.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #7	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7095.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #8	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4441.8	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #8	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3997.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #8	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7070.5	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4324.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3823.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,3TMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	7010.7	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4522.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3886.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #1	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6168.7	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4527.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4099.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5934.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4379.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3861.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6018.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #12	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4348.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #12	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4016.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #12	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6781.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #13	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4405.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #13	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4058.4	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #13	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6769.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #14	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4290.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #14	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3894.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #14	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6694.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #15	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4337.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #15	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4058.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #15	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6805.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #16	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4230.3	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #16	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3875.1	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #16	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6735.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #17	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4290.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #17	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3909.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #17	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6720.7	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #18	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4367.3	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #18	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4123.1	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #18	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6849.5	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #19	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4252.8	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #19	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3929.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #19	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6775.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4455.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3889.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #2	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6211.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #20	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4307.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #20	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3985.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #20	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6755.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #21	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4257.1	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #21	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3965.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #21	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6796.7	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #22	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4151.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #22	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3967.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #22	CC(C)CC(C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6993.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4459.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3957.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #3	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6037.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #4	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	4404.3	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #4	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	3729.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #4	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	6107.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4510.9	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3946.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6262.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4494.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4035.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6089.5	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #7	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4439.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #7	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3798.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #7	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6151.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #8	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4437.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #8	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4034.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #8	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6130.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #9	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4388.4	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #9	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3776.3	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,4TMS,isomer #9	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6200.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4859.5	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4159.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7687.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4726.3	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4091.0	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	7830.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4740.8	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4181.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7861.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4671.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4191.4	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7890.9	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4581.4	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4024.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,1TBDMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7828.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5108.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4213.5	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #1	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6764.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4785.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4349.6	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #10	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7471.3	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4729.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4211.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #11	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7398.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4660.1	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4206.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #12	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7432.1	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4989.4	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4231.1	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #2	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	7192.8	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4999.3	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4301.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #3	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7234.2	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4924.6	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4299.9	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #4	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7257.4	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4989.2	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4347.1	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #5	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7212.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4826.8	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4146.4	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #6	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7184.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #7	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4871.8	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #7	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4291.7	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #7	CC(C)CC(C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	7413.0	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #8	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4817.0	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #8	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4290.2	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #8	CC(C)CC(C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	7426.6	Standard polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4738.7	Semi standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	4162.8	Standard non polar	33892256
N-T-Boc-leu-gly-arg P-nitroanilide,2TBDMS,isomer #9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	7363.0	Standard polar	33892256

Spectra

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

44134696

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 N-T-Boc-leu-gly-arg P-nitroanilide (HMDB0251803)

MOL for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

3D MOL for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

3D SDF for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

3D-SDF for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

PDB for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

3D PDB for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

SMILES for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

INCHI for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

Structure for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

3D Structure for HMDB0251803 (N-T-Boc-leu-gly-arg P-nitroanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized