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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:34:04 UTC

Update Date

2021-09-24 12:34:04 UTC

HMDB ID

HMDB0304807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phe-Phe-Pro-Arg

Description

2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid 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 very few articles have been published on 2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid.

Structure

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


  Mrv1652304032019072D          

 41 43  0  0  0  0            999 V2000
   -0.1866    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    7.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    4.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    7.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    7.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    5.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    5.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    4.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    4.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    3.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    4.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    3.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    5.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    4.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    4.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    5.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 30 21  1  0  0  0  0
 31 29  2  0  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  4  0  0  0
 34 26  2  0  0  0  0
 35 23  1  4  0  0  0
 35 25  2  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 36 27  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0304807
     RDKit          3D
Phe-Phe-Pro-Arg
 80 82  0  0  0  0  0  0  0  0999 V2000
    7.3414    2.2328    2.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    2.0211    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.0204    3.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    2.7973    2.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    2.2897    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.4034    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.1566    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.6572   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -1.0986   -1.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.4584   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.4268    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.8992   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.8488   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.6682   -3.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.0953   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.0067   -1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.1853   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.2310   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.3026   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.4165   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -1.7576   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -2.1130   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -3.3767   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -4.3221   -2.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -3.9849   -3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.7193   -3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -0.6661    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    0.1866    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.4641   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -0.2056    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.1463    1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.5760    2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    2.0173    2.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.6362    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    4.0012    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    4.7617    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    4.1374    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    2.7888    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.7811   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.5400    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948   -3.0995   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    1.6958    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.0178    3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.2797    4.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    3.8414    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.7863    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.1699    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.9897   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.1529   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.4020    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.5091    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.0040   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.2067    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.9405   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.6208   -3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.7944   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -1.0023   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.0281   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.5970   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.7915   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.7383   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.3603   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.1060   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -1.3893   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -3.6194   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -5.3072   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -4.7268   -3.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.5062   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    1.8241   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2603    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.0003    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    0.1235    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    0.1088    3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.3894    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3202   -3.5073   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  2  0
 39 41  1  0
 16 12  1  0
 26 21  1  0
 38 33  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
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 14 58  1  0
 15 59  1  0
 15 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 41 80  1  0
M  END


  Mrv1652304032019072D          

 41 43  0  0  0  0            999 V2000
   -0.1866    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    7.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    4.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    7.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    7.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    5.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    5.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    4.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    4.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    3.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    4.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    3.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    5.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    4.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    4.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    5.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 30 21  1  0  0  0  0
 31 29  2  0  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  4  0  0  0
 34 26  2  0  0  0  0
 35 23  1  4  0  0  0
 35 25  2  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 36 27  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304807

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N7O5/c30-21(17-19-9-3-1-4-10-19)25(37)35-23(18-20-11-5-2-6-12-20)27(39)36-16-8-14-24(36)26(38)34-22(28(40)41)13-7-15-33-29(31)32/h1-6,9-12,21-24H,7-8,13-18,30H2,(H,34,38)(H,35,37)(H,40,41)(H4,31,32,33)

> <INCHI_KEY>
ANAFHSULEWIOPZ-UHFFFAOYSA-N

> <FORMULA>
C29H39N7O5

> <MOLECULAR_WEIGHT>
565.675

> <EXACT_MASS>
565.301267384

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.553653085710664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.9998232229987787

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.736337823249998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158928894995735

> <JCHEM_PKA_STRONGEST_BASIC>
12.041937254159194

> <JCHEM_POLAR_SURFACE_AREA>
210.70999999999995

> <JCHEM_REFRACTIVITY>
163.78580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304807
     RDKit          3D
Phe-Phe-Pro-Arg
 80 82  0  0  0  0  0  0  0  0999 V2000
    7.3414    2.2328    2.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    2.0211    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.0204    3.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    2.7973    2.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    2.2897    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.4034    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.1566    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.6572   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -1.0986   -1.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.4584   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.4268    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.8992   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.8488   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.6682   -3.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.0953   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.0067   -1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.1853   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.2310   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.3026   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.4165   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -1.7576   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -2.1130   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -3.3767   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -4.3221   -2.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -3.9849   -3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.7193   -3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -0.6661    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    0.1866    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.4641   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -0.2056    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.1463    1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.5760    2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    2.0173    2.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.6362    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    4.0012    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    4.7617    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    4.1374    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    2.7888    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.7811   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.5400    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948   -3.0995   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    1.6958    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.0178    3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.2797    4.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    3.8414    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.7863    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.1699    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.9897   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.1529   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.4020    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.5091    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.0040   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.2067    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.9405   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.6208   -3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.7944   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -1.0023   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.0281   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.5970   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.7915   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.7383   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.3603   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.1060   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -1.3893   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -3.6194   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -5.3072   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -4.7268   -3.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.5062   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    1.8241   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2603    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.0003    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    0.1235    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    0.1088    3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.3894    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    2.0477    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    4.4918    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    5.8334    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    4.6944    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.3039    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -3.5073   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  2  0
 39 41  1  0
 16 12  1  0
 26 21  1  0
 38 33  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 41 80  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -0.348  16.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.222   5.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.092  14.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.191  16.242   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.426   4.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.478   6.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.060   8.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.042   3.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.297  13.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.987  14.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.886   4.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.938   6.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.052   7.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.360   4.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.573   8.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.878   4.216   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.039  12.257   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.398   5.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.243  13.576   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.142   5.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.295  10.909   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.540   7.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.142   6.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.011   5.503   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.090   9.590   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.019   6.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.681   6.953   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.036   8.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.093   8.995   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.245  10.879   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      17.101  10.160   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      16.597   7.540   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      14.581   9.286   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       8.532   6.376   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       1.346   8.242   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       4.477   5.634   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       3.630   9.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.515   8.122   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.425   8.301   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.524   9.286   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.044  10.160   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9    3   19                                                       
CONECT   10    4   19                                                       
CONECT   11    5   20                                                       
CONECT   12    6   20                                                       
CONECT   13    7   22                                                       
CONECT   14    8   24                                                       
CONECT   15    7   33                                                       
CONECT   16    8   36                                                       
CONECT   17   19   21                                                       
CONECT   18   20   23                                                       
CONECT   19    9   10   17                                                  
CONECT   20   11   12   18                                                  
CONECT   21   17   25   30                                                  
CONECT   22   13   28   34                                                  
CONECT   23   18   27   35                                                  
CONECT   24   14   26   36                                                  
CONECT   25   21   35   37                                                  
CONECT   26   24   34   38                                                  
CONECT   27   23   36   39                                                  
CONECT   28   22   40   41                                                  
CONECT   29   31   32   33                                                  
CONECT   30   21                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   15   29                                                       
CONECT   34   22   26                                                       
CONECT   35   23   25                                                       
CONECT   36   16   24   27                                                  
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0304807
HETATM    1  N1  UNL     1       7.341   2.233   2.802  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.087   2.021   2.951  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.643   1.020   3.836  1.00  0.00           N  
HETATM    4  N3  UNL     1       5.158   2.797   2.221  1.00  0.00           N  
HETATM    5  C2  UNL     1       3.980   2.290   1.572  1.00  0.00           C  
HETATM    6  C3  UNL     1       4.237   1.403   0.397  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.009   0.157   0.706  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.219  -0.657  -0.531  1.00  0.00           C  
HETATM    9  N4  UNL     1       4.063  -1.099  -1.210  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.926  -1.458  -0.732  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.759  -1.427   0.642  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.814  -1.899  -1.626  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.274  -1.849  -3.089  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.524  -0.668  -3.685  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.055   0.095  -2.439  1.00  0.00           C  
HETATM   16  N5  UNL     1       0.676  -1.007  -1.593  1.00  0.00           N  
HETATM   17  C11 UNL     1      -0.533  -1.185  -0.908  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.633  -2.231  -0.180  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.705  -0.303  -0.932  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.500  -0.416  -2.220  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.019  -1.758  -2.479  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.265  -2.113  -2.025  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.801  -3.377  -2.245  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.079  -4.322  -2.938  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.827  -3.985  -3.403  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.313  -2.719  -3.171  1.00  0.00           C  
HETATM   27  N6  UNL     1      -2.666  -0.666   0.131  1.00  0.00           N  
HETATM   28  C20 UNL     1      -3.539   0.187   0.542  1.00  0.00           C  
HETATM   29  O3  UNL     1      -3.601   1.464  -0.001  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.482  -0.206   1.600  1.00  0.00           C  
HETATM   31  N7  UNL     1      -5.865  -0.146   1.155  1.00  0.00           N  
HETATM   32  C22 UNL     1      -4.311   0.576   2.884  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.497   2.017   2.724  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.722   2.636   2.854  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.783   4.001   2.683  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.672   4.762   2.388  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.431   4.137   2.255  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.389   2.789   2.428  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.157  -1.781  -0.199  1.00  0.00           C  
HETATM   40  O4  UNL     1       7.234  -1.540   0.409  1.00  0.00           O  
HETATM   41  O5  UNL     1       5.895  -3.100  -0.533  1.00  0.00           O  
HETATM   42  H1  UNL     1       8.068   1.696   3.309  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.789   0.018   3.609  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.167   1.280   4.729  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.400   3.841   2.180  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.287   1.786   2.282  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.397   3.170   1.186  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.869   1.990  -0.332  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.294   1.153  -0.148  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.623  -0.402   1.565  1.00  0.00           H  
HETATM   51  H10 UNL     1       6.034   0.509   1.036  1.00  0.00           H  
HETATM   52  H11 UNL     1       5.804  -0.004  -1.247  1.00  0.00           H  
HETATM   53  H12 UNL     1       2.971  -2.207   1.226  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.591  -2.941  -1.393  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.338  -1.621  -3.160  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.066  -2.794  -3.621  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.653  -1.002  -4.282  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.196  -0.028  -4.283  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.982   0.597  -2.067  1.00  0.00           H  
HETATM   60  H19 UNL     1       0.270   0.792  -2.707  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.413   0.738  -0.727  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.310   0.360  -2.174  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.846  -0.106  -3.050  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.852  -1.389  -1.481  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.795  -3.619  -1.866  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.512  -5.307  -3.104  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.251  -4.727  -3.951  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.322  -2.506  -3.559  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.416   1.824  -0.466  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.279  -1.260   1.871  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.354  -1.000   1.434  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.930   0.124   0.170  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.992   0.109   3.624  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.279   0.389   3.245  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.602   2.048   3.087  1.00  0.00           H  
HETATM   76  H35 UNL     1      -6.743   4.492   2.785  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.697   5.833   2.248  1.00  0.00           H  
HETATM   78  H37 UNL     1      -2.535   4.694   2.024  1.00  0.00           H  
HETATM   79  H38 UNL     1      -2.411   2.304   2.324  1.00  0.00           H  
HETATM   80  H39 UNL     1       6.320  -3.507  -1.355  1.00  0.00           H  
CONECT    1    2    2   42
CONECT    2    3    4
CONECT    3   43   44
CONECT    4    5   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   39   52
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   53
CONECT   12   13   16   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   27   61
CONECT   20   21   62   63
CONECT   21   22   22   26
CONECT   22   23   64
CONECT   23   24   24   65
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   68
CONECT   27   28   28
CONECT   28   29   30
CONECT   29   69
CONECT   30   31   32   70
CONECT   31   71   72
CONECT   32   33   73   74
CONECT   33   34   34   38
CONECT   34   35   75
CONECT   35   36   36   76
CONECT   36   37   77
CONECT   37   38   38   78
CONECT   38   79
CONECT   39   40   40   41
CONECT   41   80
END

HMDB0304807
     RDKit          3D
Phe-Phe-Pro-Arg
 80 82  0  0  0  0  0  0  0  0999 V2000
    7.3414    2.2328    2.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    2.0211    2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.0204    3.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    2.7973    2.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    2.2897    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.4034    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.1566    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.6572   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -1.0986   -1.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -1.4584   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.4268    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.8992   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.8488   -3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.6682   -3.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.0953   -2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.0067   -1.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.1853   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.2310   -0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.3026   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.4165   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -1.7576   -2.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -2.1130   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -3.3767   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -4.3221   -2.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -3.9849   -3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.7193   -3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -0.6661    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    0.1866    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.4641   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -0.2056    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.1463    1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.5760    2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    2.0173    2.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.6362    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    4.0012    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    4.7617    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    4.1374    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    2.7888    2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.7811   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.5400    0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948   -3.0995   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    1.6958    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    0.0178    3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668    1.2797    4.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    3.8414    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.7863    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.1699    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.9897   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.1529   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -0.4020    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342    0.5091    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.0040   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.2067    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.9405   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.6208   -3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.7944   -3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -1.0023   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.0281   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.5970   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.7915   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.7383   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.3603   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -0.1060   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -1.3893   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -3.6194   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -5.3072   -3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -4.7268   -3.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.5062   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    1.8241   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2603    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.0003    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    0.1235    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    0.1088    3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.3894    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025    2.0477    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    4.4918    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    5.8334    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    4.6944    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.3039    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202   -3.5073   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  2  0
 39 41  1  0
 16 12  1  0
 26 21  1  0
 38 33  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 41 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₂₉H₃₉N₇O₅

Average Molecular Weight

565.675

Monoisotopic Molecular Weight

565.301267384

IUPAC Name

2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid

Traditional Name

2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C29H39N7O5/c30-21(17-19-9-3-1-4-10-19)25(37)35-23(18-20-11-5-2-6-12-20)27(39)36-16-8-14-24(36)26(38)34-22(28(40)41)13-7-15-33-29(31)32/h1-6,9-12,21-24H,7-8,13-18,30H2,(H,34,38)(H,35,37)(H,40,41)(H4,31,32,33)

InChI Key

ANAFHSULEWIOPZ-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
Phenylalanine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
Fatty amide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Guanidine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Primary amine
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	ALOGPS
logP	-2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	210.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.79 m³·mol⁻¹	ChemAxon
Polarizability	60.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	229.304	32859911
AllCCS	[M+H-H2O]+	228.261	32859911
AllCCS	[M+Na]+	230.493	32859911
AllCCS	[M+NH4]+	230.233	32859911
AllCCS	[M-H]-	215.723	32859911
AllCCS	[M+Na-2H]-	218.163	32859911
AllCCS	[M+HCOO]-	220.975	32859911
DeepCCS	[M+H]+	214.538	30932474
DeepCCS	[M-H]-	212.143	30932474
DeepCCS	[M-2H]-	245.025	30932474
DeepCCS	[M+Na]+	220.451	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phe-Phe-Pro-Arg,4TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	4654.8	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3710.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	7254.9	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4696.3	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3764.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	7227.8	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #11	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	4587.1	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #11	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	3653.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #11	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	7243.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #12	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4539.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #12	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3494.9	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #12	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	7802.9	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #13	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4843.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #13	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3918.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #13	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	6807.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1	4724.8	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1	4005.0	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1	7313.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #15	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4631.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #15	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3733.4	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #15	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	7296.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #16	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4716.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #16	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3946.4	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #16	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7341.6	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4809.7	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3937.3	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7245.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #18	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4720.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #18	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3901.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #18	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	7217.0	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #19	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4626.8	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #19	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3795.9	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #19	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	7231.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4638.1	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3648.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	7152.0	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #20	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4565.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #20	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3630.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #20	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7783.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #21	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	4840.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #21	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	4083.0	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #21	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	6933.8	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #22	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	4761.1	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #22	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3814.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #22	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	6919.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #23	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4844.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #23	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4031.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #23	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	6961.8	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #24	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4961.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #24	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4081.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #24	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	6950.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #25	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(N)CC1=CC=CC=C1	4776.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #25	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(N)CC1=CC=CC=C1	4125.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #25	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(N)CC1=CC=CC=C1	7399.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #26	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4707.3	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #26	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3762.0	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #26	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	7274.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #27	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4684.8	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #27	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3652.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #27	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	7258.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #28	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4895.4	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #28	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4081.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #28	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7324.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #29	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4772.3	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #29	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3961.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #29	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	7341.6	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1	4566.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1	3695.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1	7710.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #30	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4679.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #30	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3695.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #30	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7357.6	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #31	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4850.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #31	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3856.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #31	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	6811.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	4735.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	3950.1	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	7328.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #33	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4624.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #33	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3674.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #33	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	7309.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #34	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4732.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #34	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3890.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #34	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7356.2	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4825.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3873.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(CCCNC(=N)N)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7246.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #36	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4734.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #36	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3844.0	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #36	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	7228.2	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #37	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4627.0	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #37	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3733.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #37	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	7241.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #38	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4562.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #38	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3573.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #38	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7808.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #39	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	4863.0	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #39	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	4016.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #39	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	6971.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	4442.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3589.0	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #4	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	7717.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #40	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	4784.4	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #40	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3750.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #40	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	6957.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #41	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4866.3	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #41	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3966.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #41	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	6999.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #42	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4978.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #42	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4018.4	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #42	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	6976.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #43	C[Si](C)(C)OC(=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	4799.7	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #43	C[Si](C)(C)OC(=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	4063.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #43	C[Si](C)(C)OC(=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	7427.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #44	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4710.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #44	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3700.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #44	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	7300.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #45	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4695.7	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #45	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3589.8	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #45	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	7283.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #46	C[Si](C)(C)OC(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4917.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #46	C[Si](C)(C)OC(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4020.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #46	C[Si](C)(C)OC(=NC(CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7334.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #47	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4797.4	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #47	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3891.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #47	C[Si](C)(C)N=C(N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	7350.8	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #48	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4697.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #48	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3641.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #48	C[Si](C)(C)N=C(N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7378.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #49	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4878.3	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #49	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4142.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #49	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6940.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #5	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	4809.9	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #5	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	3788.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #5	C[Si](C)(C)NC(=N)NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	6840.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #50	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4807.0	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #50	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3901.8	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #50	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	6926.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #51	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4863.1	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #51	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4093.3	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #51	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6965.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #52	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4986.1	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #52	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4145.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #52	C[Si](C)(C)NC(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6944.9	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #53	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	4810.0	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #53	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	4196.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #53	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1	7415.6	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #54	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4749.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #54	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3879.3	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #54	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7290.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #55	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4719.4	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #55	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3766.0	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #55	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7274.6	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #56	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4916.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #56	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4160.9	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #56	C[Si](C)(C)OC(=O)C(CCCN(C(=N)N)[Si](C)(C)C)N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7322.0	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #57	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4817.4	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #57	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4052.9	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #57	C[Si](C)(C)N=C(N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	7338.0	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #58	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4712.7	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #58	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3805.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #58	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7365.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #59	C[Si](C)(C)N(C(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5024.0	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #59	C[Si](C)(C)N(C(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4341.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #59	C[Si](C)(C)N(C(=N)NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7075.5	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #6	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(N)CC1=CC=CC=C1	4685.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #6	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(N)CC1=CC=CC=C1	3869.4	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #6	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=NC(CCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(N)CC1=CC=CC=C1	7325.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #60	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4896.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #60	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4274.4	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #60	C[Si](C)(C)NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	7081.3	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #61	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4870.0	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #61	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3971.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #61	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	6945.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #62	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4850.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #62	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3863.4	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #62	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	6919.4	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #63	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	4936.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #63	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	4081.7	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #63	C[Si](C)(C)N=C(NCCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	7053.1	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #64	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5016.1	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #64	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4284.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #64	C[Si](C)(C)NC(=N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7101.8	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #65	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4894.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #65	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4011.6	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #65	C[Si](C)(C)N=C(N)N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	7473.2	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #66	C[Si](C)(C)N=C(N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4799.6	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #66	C[Si](C)(C)N=C(N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3897.9	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #66	C[Si](C)(C)N=C(N(CCCC(N=C(O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7203.7	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #7	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	4585.7	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #7	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	3583.2	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #7	C[Si](C)(C)N=C(NCCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	7308.2	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #8	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4687.2	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #8	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3814.5	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #8	C[Si](C)(C)NC(=N)N(CCCC(N=C(O[Si](C)(C)C)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	7353.9	Standard polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #9	C[Si](C)(C)OC(=NC(CCCNC(=N)N)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4793.5	Semi standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #9	C[Si](C)(C)OC(=NC(CCCNC(=N)N)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3796.3	Standard non polar	33892256
Phe-Phe-Pro-Arg,4TMS,isomer #9	C[Si](C)(C)OC(=NC(CCCNC(=N)N)C(=O)O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	7255.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 10V, Positive-QTOF	splash10-00xr-1821290000-fb9f5878fccb26f6fbbb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 20V, Positive-QTOF	splash10-00di-1921000000-986664fe2c4cc19c2283	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 40V, Positive-QTOF	splash10-00di-8910000000-73e368d81f13f0846d85	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 10V, Negative-QTOF	splash10-022a-1100190000-59eedd783f9d7147067f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 20V, Negative-QTOF	splash10-0adi-7533490000-d1cd1eacbf807a0faa9d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 40V, Negative-QTOF	splash10-0a4l-9420000000-36af70ea684bcedc3104	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 10V, Positive-QTOF	splash10-014i-0105090000-50a58d69b8bb3fdfbf55	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 20V, Positive-QTOF	splash10-006x-8933250000-e004debfd964c5477322	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 40V, Positive-QTOF	splash10-00dl-7910000000-53b5c911bf1ee0fb5670	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 10V, Negative-QTOF	splash10-03di-0000090000-88a3aa96272038e6ed12	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 20V, Negative-QTOF	splash10-01oy-5521980000-d229b3415769b1da1faf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phe-Phe-Pro-Arg 40V, Negative-QTOF	splash10-0006-9120000000-aa88b887662337e799d8	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB098396

KNApSAcK ID

Not Available

Chemspider ID

16685227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20006954

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

Not Available

Showing metabocard for Phe-Phe-Pro-Arg (HMDB0304807)

MOL for HMDB0304807 (Phe-Phe-Pro-Arg)

3D MOL for HMDB0304807 (Phe-Phe-Pro-Arg)

3D SDF for HMDB0304807 (Phe-Phe-Pro-Arg)

3D-SDF for HMDB0304807 (Phe-Phe-Pro-Arg)

PDB for HMDB0304807 (Phe-Phe-Pro-Arg)

3D PDB for HMDB0304807 (Phe-Phe-Pro-Arg)

SMILES for HMDB0304807 (Phe-Phe-Pro-Arg)

INCHI for HMDB0304807 (Phe-Phe-Pro-Arg)

Structure for HMDB0304807 (Phe-Phe-Pro-Arg)

3D Structure for HMDB0304807 (Phe-Phe-Pro-Arg)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra