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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:22:37 UTC

Update Date

2021-09-26 23:01:48 UTC

HMDB ID

HMDB0250373

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

Description

2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic 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-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[(2s)-1-[(2s)-2-[[(2s)-1-[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 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

  Mrv1652309112109222D          

 41 44  0  0  0  0            999 V2000
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  3 18  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0250373
     RDKit          3D
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrol...
 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112109222D          

 41 44  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0250373

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N5O6/c31-24(16-21-10-12-23(36)13-11-21)29(40)34-14-4-8-22(34)18-32-25(17-20-6-2-1-3-7-20)30(41)35-15-5-9-26(35)28(39)33-19-27(37)38/h1-3,6-7,10-13,22,24-26,32,36H,4-5,8-9,14-19,31H2,(H,33,39)(H,37,38)

> <INCHI_KEY>
NQIQNYXFRNTZPC-UHFFFAOYSA-N

> <FORMULA>
C30H39N5O6

> <MOLECULAR_WEIGHT>
565.671

> <EXACT_MASS>
565.290033996

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.72044249468736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}methyl)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]acetic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-1.7921193213585092

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.529582246636314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3341863353613803

> <JCHEM_PKA_STRONGEST_BASIC>
8.266039167911817

> <JCHEM_POLAR_SURFACE_AREA>
165.29999999999998

> <JCHEM_REFRACTIVITY>
151.63590000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}methyl)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250373
     RDKit          3D
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrol...
 80 83  0  0  0  0  0  0  0  0999 V2000
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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      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.044  -7.359   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.364  -5.853   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.829  -5.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.149  -3.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.614  -3.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.758  -4.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.223  -3.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.543  -2.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.399  -1.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.934  -1.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.973  -6.408   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.438  -5.932   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -6.653  -7.914   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.246  -8.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.407 -10.072   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.914 -10.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.684  -9.058   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.215  -8.897   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.842  -7.490   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0     -10.120 -10.143   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -9.494 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.399 -12.796   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.773 -14.203   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.931 -12.635   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    8                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0250373
HETATM    1  N1  UNL     1      -5.188  -0.064  -1.620  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.745   1.223  -1.169  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.377   1.460   0.193  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.856   1.448  -0.015  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.632   0.313   0.049  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.006   0.338  -0.153  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.617   1.534  -0.426  1.00  0.00           C  
HETATM    8  O1  UNL     1     -10.980   1.594  -0.631  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.861   2.666  -0.492  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.489   2.656  -0.293  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.290   1.383  -1.164  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.786   2.467  -0.690  1.00  0.00           O  
HETATM   13  N2  UNL     1      -2.421   0.411  -1.652  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.692  -0.868  -2.237  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.444  -1.310  -3.011  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.618  -0.036  -2.964  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.915   0.522  -1.648  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.445  -0.157  -0.399  1.00  0.00           C  
HETATM   19  N3  UNL     1       0.856  -0.242  -0.049  1.00  0.00           N  
HETATM   20  C15 UNL     1       1.878  -1.074  -0.596  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.740  -2.501  -0.381  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.731  -3.074   0.973  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.817  -3.707   1.507  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.767  -4.189   2.804  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.628  -4.040   3.566  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.525  -3.403   3.032  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.617  -2.941   1.748  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.108  -0.322  -0.528  1.00  0.00           C  
HETATM   29  O3  UNL     1       2.865   0.985  -0.596  1.00  0.00           O  
HETATM   30  N4  UNL     1       4.458  -0.563  -0.413  1.00  0.00           N  
HETATM   31  C24 UNL     1       5.189  -1.778  -0.274  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.610  -1.518  -0.738  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.803  -0.079  -0.381  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.447   0.533  -0.410  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.254   1.379   0.797  1.00  0.00           C  
HETATM   36  O4  UNL     1       4.338   1.099   1.621  1.00  0.00           O  
HETATM   37  N5  UNL     1       6.062   2.509   1.072  1.00  0.00           N  
HETATM   38  C29 UNL     1       5.847   3.321   2.252  1.00  0.00           C  
HETATM   39  C30 UNL     1       6.810   4.453   2.332  1.00  0.00           C  
HETATM   40  O5  UNL     1       7.668   4.581   1.398  1.00  0.00           O  
HETATM   41  O6  UNL     1       6.809   5.357   3.364  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.080  -0.771  -0.839  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.189  -0.040  -1.907  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.134   2.047  -1.851  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.114   0.548   0.805  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.007   2.371   0.665  1.00  0.00           H  
HETATM   47  H6  UNL     1      -7.181  -0.640   0.263  1.00  0.00           H  
HETATM   48  H7  UNL     1      -9.625  -0.548  -0.106  1.00  0.00           H  
HETATM   49  H8  UNL     1     -11.588   0.798  -0.598  1.00  0.00           H  
HETATM   50  H9  UNL     1      -9.367   3.611  -0.710  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.915   3.570  -0.352  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.525  -0.850  -2.996  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.977  -1.655  -1.503  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.683  -1.598  -4.040  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.987  -2.133  -2.433  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.170   0.645  -3.712  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.379  -0.102  -3.344  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.678   1.625  -1.631  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.983   0.433   0.430  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.052  -1.114  -0.368  1.00  0.00           H  
HETATM   61  H20 UNL     1       1.220   0.389   0.709  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.639  -0.974  -1.737  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.483  -3.077  -0.975  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.771  -2.807  -0.928  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.742  -3.879   0.921  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.609  -4.696   3.261  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.542  -4.404   4.595  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.395  -3.274   3.623  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.302  -2.442   1.379  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.730  -2.596  -0.849  1.00  0.00           H  
HETATM   71  H30 UNL     1       5.208  -2.109   0.805  1.00  0.00           H  
HETATM   72  H31 UNL     1       7.263  -2.172  -0.122  1.00  0.00           H  
HETATM   73  H32 UNL     1       6.693  -1.675  -1.810  1.00  0.00           H  
HETATM   74  H33 UNL     1       7.310  -0.017   0.621  1.00  0.00           H  
HETATM   75  H34 UNL     1       7.426   0.462  -1.152  1.00  0.00           H  
HETATM   76  H35 UNL     1       5.258   1.112  -1.349  1.00  0.00           H  
HETATM   77  H36 UNL     1       6.845   2.798   0.434  1.00  0.00           H  
HETATM   78  H37 UNL     1       5.878   2.698   3.182  1.00  0.00           H  
HETATM   79  H38 UNL     1       4.796   3.741   2.250  1.00  0.00           H  
HETATM   80  H39 UNL     1       6.697   6.354   3.256  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3   11   44
CONECT    3    4   45   46
CONECT    4    5    5   10
CONECT    5    6   47
CONECT    6    7    7   48
CONECT    7    8    9
CONECT    8   49
CONECT    9   10   10   50
CONECT   10   51
CONECT   11   12   12   13
CONECT   13   14   17
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58
CONECT   18   19   59   60
CONECT   19   20   61
CONECT   20   21   28   62
CONECT   21   22   63   64
CONECT   22   23   23   27
CONECT   23   24   65
CONECT   24   25   25   66
CONECT   25   26   67
CONECT   26   27   27   68
CONECT   27   69
CONECT   28   29   29   30
CONECT   30   31   34
CONECT   31   32   70   71
CONECT   32   33   72   73
CONECT   33   34   74   75
CONECT   34   35   76
CONECT   35   36   36   37
CONECT   37   38   77
CONECT   38   39   78   79
CONECT   39   40   40   41
CONECT   41   80
END

HMDB0250373
     RDKit          3D
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrol...
 80 83  0  0  0  0  0  0  0  0999 V2000
   -5.1883   -0.0635   -1.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    1.2233   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.4605    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    1.4479   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317    0.3134    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0061    0.3384   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6168    1.5338   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9803    1.5945   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609    2.6662   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892    2.6557   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    1.3825   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    2.4666   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    0.4106   -1.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.8678   -2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.3100   -3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.0362   -2.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.5223   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.1571   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -0.2419   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.0737   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -2.5007   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -3.0743    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -3.7066    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -4.1891    2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -4.0399    3.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -3.4025    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -2.9412    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.3218   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.9854   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -0.5635   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -1.7776   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.5181   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.0791   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    0.5325   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    1.3792    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    1.0993    1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.5091    1.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    3.3209    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    4.4534    2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    4.5811    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    5.3566    3.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -0.7715   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -0.0404   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    2.0474   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139    0.5478    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    2.3714    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807   -0.6397    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6249   -0.5483   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5879    0.7979   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3668    3.6112   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9155    3.5701   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -0.8500   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -1.6546   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -1.5976   -4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -2.1333   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.6451   -3.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.1022   -3.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    1.6246   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    0.4327    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.1139   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3892    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -0.9739   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -3.0766   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.8071   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -3.8789    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094   -4.6957    3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -4.4035    4.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -3.2737    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.4421    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -2.5958   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -2.1088    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.1722   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -1.6746   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -0.0172    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    0.4620   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    1.1122   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    2.7980    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    2.6984    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    3.7411    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    6.3539    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 10  4  1  0
 17 13  1  0
 27 22  1  0
 34 30  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  5 47  1  0
  6 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 41 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetate	Generator

Chemical Formula

C₃₀H₃₉N₅O₆

Average Molecular Weight

565.671

Monoisotopic Molecular Weight

565.290033996

IUPAC Name

2-[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}methyl)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]acetic acid

Traditional Name

[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}methyl)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C30H39N5O6/c31-24(16-21-10-12-23(36)13-11-21)29(40)34-14-4-8-22(34)18-32-25(17-20-6-2-1-3-7-20)30(41)35-15-5-9-26(35)28(39)33-19-27(37)38/h1-3,6-7,10-13,22,24-26,32,36H,4-5,8-9,14-19,31H2,(H,33,39)(H,37,38)

InChI Key

NQIQNYXFRNTZPC-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
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organic oxide
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.36	ALOGPS
logP	-1.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.64 m³·mol⁻¹	ChemAxon
Polarizability	58.72 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	224.947	30932474
DeepCCS	[M-H]-	222.552	30932474
DeepCCS	[M-2H]-	255.435	30932474
DeepCCS	[M+Na]+	230.86	30932474
AllCCS	[M+H]+	228.9	32859911
AllCCS	[M+H-H2O]+	227.9	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.1	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(O)=O	4980.1	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(O)=O	4065.6	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid	NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(O)=O	5093.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	4726.2	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	4401.3	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C	6111.4	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4636.0	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4429.3	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	6175.3	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4653.6	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4361.5	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6532.1	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #12	C[Si](C)(C)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O	4990.7	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #12	C[Si](C)(C)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O	4496.2	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #12	C[Si](C)(C)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O	6381.1	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4864.0	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4523.5	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #13	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6283.9	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4767.5	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4439.0	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	6238.1	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4626.8	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4345.9	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6318.6	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4708.4	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4316.3	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6411.1	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CNC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4886.5	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CNC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4480.7	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CNC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6228.9	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	4826.0	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	4389.1	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	6207.9	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	4743.9	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	4423.3	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C	6105.2	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N2CCCC2CN(C(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4745.1	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N2CCCC2CN(C(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	4360.6	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N2CCCC2CN(C(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C=C1	6361.5	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4806.1	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4495.8	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6301.4	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4741.7	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4402.9	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	6265.6	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4782.7	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4470.6	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5869.6	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4656.1	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4431.8	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5894.0	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4920.2	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4527.5	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #11	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5994.5	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4701.6	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4381.2	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)O[Si](C)(C)C)[Si](C)(C)C	5850.9	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4621.8	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4421.5	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	5766.3	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4662.0	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4339.2	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6094.5	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CN(C(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4957.3	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CN(C(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4469.6	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CN(C(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)NCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5957.0	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CNC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4841.2	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CNC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4505.5	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)N2CCCC2CNC(CC2=CC=CC=C2)C(=O)N2CCCC2C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5865.9	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4736.9	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	4419.1	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N1CCCC1CN(C(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	5842.2	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4763.4	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4515.7	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NCC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5925.9	Standard polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4882.8	Semi standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4483.7	Standard non polar	33892256
2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(CC1CCCN1C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6005.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 10V, Positive-QTOF	splash10-014i-0100090000-bea908478ca08c1f11ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 20V, Positive-QTOF	splash10-00r2-6420970000-2c0ba682b21258999978	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 40V, Positive-QTOF	splash10-00di-9711100000-cf086d203ba291613075	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 10V, Negative-QTOF	splash10-03di-0000190000-41eab175a7eeafd68b35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 20V, Negative-QTOF	splash10-03di-5331690000-60ff475e247747c7192f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid 40V, Negative-QTOF	splash10-0002-9812010000-315e32bde448f21a170a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26502864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462224

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 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (HMDB0250373)

MOL for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D MOL for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D SDF for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D-SDF for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

PDB for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D PDB for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

SMILES for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

INCHI for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

Structure for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

3D Structure for HMDB0250373 (2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra