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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:11:31 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoleucyl-prolyl-arginine-4-nitroanilide

Description

Isoleucyl-prolyl-arginine-4-nitroanilide 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 Isoleucyl-prolyl-arginine-4-nitroanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoleucyl-prolyl-arginine-4-nitroanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoleucyl-prolyl-arginine-4-nitroanilide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109112D          

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 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END

HMDB0250210
     RDKit          3D
Isoleucyl-prolyl-arginine-4-nitroanilide
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M  CHG  2  32   1  34  -1
M  END


  Mrv1652309112109112D          

 36 37  0  0  0  0            999 V2000
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END
> <DATABASE_ID>
HMDB0250210

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N8O5/c1-3-14(2)19(24)22(34)30-13-5-7-18(30)21(33)29-17(6-4-12-27-23(25)26)20(32)28-15-8-10-16(11-9-15)31(35)36/h8-11,14,17-19H,3-7,12-13,24H2,1-2H3,(H,28,32)(H,29,33)(H4,25,26,27)

> <INCHI_KEY>
XHTORJWGZKCDGL-UHFFFAOYSA-N

> <FORMULA>
C23H36N8O5

> <MOLECULAR_WEIGHT>
504.592

> <EXACT_MASS>
504.280866291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.60988837002146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.1108984301629613

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.74240867045086

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9962542695396

> <JCHEM_PKA_STRONGEST_BASIC>
10.80497715333835

> <JCHEM_POLAR_SURFACE_AREA>
212.07

> <JCHEM_REFRACTIVITY>
134.10860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250210
     RDKit          3D
Isoleucyl-prolyl-arginine-4-nitroanilide
 72 73  0  0  0  0  0  0  0  0999 V2000
    7.8215   -1.3501   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -1.7898    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.3109    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.1871    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -1.9718   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -3.4261    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.5726   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -2.2827    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -0.5304   -0.9970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.2433   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    1.6489   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.5583   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.0841   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.3280   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1498    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.2647   -0.9645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -0.0855   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -0.6265   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -1.1198   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -2.3180    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.3861   -0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -4.1548   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -5.1989   -1.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -3.9679   -1.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    1.2190    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.7543    1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.7937    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.9827    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    3.7879    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    4.9354    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    5.2947    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    6.4903    2.2989 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2301    7.1951    3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    6.8209    1.9704 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1023    4.4933    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    3.3596    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -0.5539    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191   -0.8908   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -2.1661   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -1.4578    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.9026    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -1.6520    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.5218    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.5868    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    0.5608    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -1.7434   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -3.5117    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -3.8497   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    0.0671   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.0324   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.1215   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.2165   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.2313   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    1.6637    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.0083   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.9640   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.8081    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -1.5285   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    0.1355   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -1.4944   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -0.4123    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.9890    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -2.7243    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -5.0071   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -6.1043   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -3.8076   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -3.9954   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.3399   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    3.5892    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    5.5383    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166    4.7837    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    2.7593   -0.2730 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  2  3
 22 23  1  0
 22 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 13  9  1  0
 36 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 35 71  1  0
 36 72  1  0
M  CHG  2  32   1  34  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.630 -14.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.310 -13.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.846 -12.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.701 -13.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.525 -11.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.061 -10.603   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.916 -11.633   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.741  -9.096   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.771  -7.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.001  -6.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.495  -6.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+1
HETATM   34  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O-1
HETATM   36  N   UNK     0      -5.670 -10.048   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0250210
HETATM    1  C1  UNL     1       7.822  -1.350  -0.000  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.997  -1.790   1.188  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.562  -1.311   1.101  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.581   0.187   1.045  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.868  -1.972  -0.066  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.935  -3.426   0.236  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.438  -1.573  -0.187  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.648  -2.283   0.530  1.00  0.00           O  
HETATM    9  N2  UNL     1       2.969  -0.530  -0.997  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.874   0.243  -1.877  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.476   1.649  -1.514  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.065   1.558  -0.977  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.719   0.084  -1.260  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.531  -0.328  -0.563  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.467  -1.150   0.359  1.00  0.00           O  
HETATM   16  N3  UNL     1      -0.715   0.265  -0.965  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.985  -0.086  -0.316  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.038  -0.626  -1.179  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.234  -1.120  -0.441  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.812  -2.318   0.453  1.00  0.00           C  
HETATM   21  N4  UNL     1      -3.262  -3.386  -0.337  1.00  0.00           N  
HETATM   22  C16 UNL     1      -4.005  -4.155  -1.054  1.00  0.00           C  
HETATM   23  N5  UNL     1      -3.420  -5.199  -1.820  1.00  0.00           N  
HETATM   24  N6  UNL     1      -5.396  -3.968  -1.083  1.00  0.00           N  
HETATM   25  C17 UNL     1      -2.442   1.219   0.322  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.541   1.754   1.075  1.00  0.00           O  
HETATM   27  N7  UNL     1      -3.684   1.794   0.119  1.00  0.00           N  
HETATM   28  C18 UNL     1      -4.198   2.983   0.689  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.480   3.788   1.527  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.073   4.935   2.041  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.364   5.295   1.737  1.00  0.00           C  
HETATM   32  N8  UNL     1      -5.921   6.490   2.299  1.00  0.00           N1+
HETATM   33  O4  UNL     1      -5.230   7.195   3.058  1.00  0.00           O  
HETATM   34  O5  UNL     1      -7.229   6.821   1.970  1.00  0.00           O1-
HETATM   35  C22 UNL     1      -6.102   4.493   0.893  1.00  0.00           C  
HETATM   36  C23 UNL     1      -5.513   3.360   0.387  1.00  0.00           C  
HETATM   37  H1  UNL     1       8.517  -0.554   0.356  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.219  -0.891  -0.809  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.455  -2.166  -0.396  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.483  -1.458   2.121  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.051  -2.903   1.194  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.099  -1.652   2.078  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.515   0.522   0.936  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.892   0.587   2.040  1.00  0.00           H  
HETATM   45  H9  UNL     1       6.193   0.561   0.228  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.388  -1.743  -0.991  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.444  -3.512   1.165  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.294  -3.850  -0.481  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.919   0.067  -1.713  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.534  -0.032  -2.904  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.185   2.122  -0.809  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.402   2.217  -2.470  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.372   2.231  -1.489  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.089   1.664   0.112  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.588   0.008  -2.399  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.771   0.964  -1.728  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.740  -0.808   0.486  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.668  -1.528  -1.776  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.423   0.136  -1.924  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.040  -1.494  -1.083  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.684  -0.412   0.263  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.156  -1.989   1.250  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.748  -2.724   0.937  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.491  -5.007  -2.252  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.926  -6.104  -1.926  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.904  -3.808  -1.970  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.913  -3.995  -0.165  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.318   1.340  -0.601  1.00  0.00           H  
HETATM   69  H33 UNL     1      -2.471   3.589   1.818  1.00  0.00           H  
HETATM   70  H34 UNL     1      -3.446   5.538   2.705  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.117   4.784   0.661  1.00  0.00           H  
HETATM   72  H36 UNL     1      -6.133   2.759  -0.273  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    5   42
CONECT    4   43   44   45
CONECT    5    6    7   46
CONECT    6   47   48
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55
CONECT   14   15   15   16
CONECT   16   17   56
CONECT   17   18   25   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   64   65
CONECT   24   66   67
CONECT   25   26   26   27
CONECT   27   28   68
CONECT   28   29   29   36
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   32   35
CONECT   32   33   33   34
CONECT   35   36   36   71
CONECT   36   72
END

HMDB0250210
     RDKit          3D
Isoleucyl-prolyl-arginine-4-nitroanilide
 72 73  0  0  0  0  0  0  0  0999 V2000
    7.8215   -1.3501   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -1.7898    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.3109    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.1871    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -1.9718   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -3.4261    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.5726   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -2.2827    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -0.5304   -0.9970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    0.2433   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    1.6489   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.5583   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.0841   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.3280   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1498    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.2647   -0.9645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -0.0855   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -0.6265   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -1.1198   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -2.3180    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.3861   -0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -4.1548   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -5.1989   -1.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -3.9679   -1.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    1.2190    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.7543    1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843    1.7937    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.9827    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    3.7879    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    4.9354    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    5.2947    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    6.4903    2.2989 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2301    7.1951    3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    6.8209    1.9704 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1023    4.4933    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    3.3596    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -0.5539    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191   -0.8908   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -2.1661   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -1.4578    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.9026    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -1.6520    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.5218    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.5868    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    0.5608    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -1.7434   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -3.5117    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -3.8497   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189    0.0671   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.0324   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.1215   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.2165   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.2313   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    1.6637    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.0083   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.9640   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.8081    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -1.5285   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    0.1355   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -1.4944   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -0.4123    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.9890    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -2.7243    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -5.0071   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -6.1043   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -3.8076   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -3.9954   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.3399   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    3.5892    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    5.5383    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166    4.7837    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    2.7593   -0.2730 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  2  3
 22 23  1  0
 22 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 13  9  1  0
 36 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 35 71  1  0
 36 72  1  0
M  CHG  2  32   1  34  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆N₈O₅

Average Molecular Weight

504.592

Monoisotopic Molecular Weight

504.280866291

IUPAC Name

2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide

Traditional Name

2-{[1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)pentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C23H36N8O5/c1-3-14(2)19(24)22(34)30-13-5-7-18(30)21(33)29-17(6-4-12-27-23(25)26)20(32)28-15-8-10-16(11-9-15)31(35)36/h8-11,14,17-19H,3-7,12-13,24H2,1-2H3,(H,28,32)(H,29,33)(H4,25,26,27)

InChI Key

XHTORJWGZKCDGL-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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Anilide
Nitrobenzene
Nitroaromatic compound
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-arylamide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Organic nitro compound
C-nitro compound
Secondary carboxylic acid amide
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Primary amine
Amine
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Organooxygen compound
Organic zwitterion
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)

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	0.67	ALOGPS
logP	0.11	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	10.8	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	134.11 m³·mol⁻¹	ChemAxon
Polarizability	52.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.457	30932474
DeepCCS	[M-H]-	208.099	30932474
DeepCCS	[M-2H]-	240.983	30932474
DeepCCS	[M+Na]+	216.551	30932474
AllCCS	[M+H]+	217.1	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-prolyl-arginine-4-nitroanilide	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4732.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3969.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4693.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4551.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4066.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7788.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4692.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4183.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7926.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #3	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4412.6	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #3	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4086.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #3	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8027.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #4	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4355.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #4	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3990.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TMS,isomer #4	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	8018.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4651.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4085.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7333.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4555.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4112.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	7554.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4374.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4040.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7435.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4314.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3934.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7427.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #5	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4739.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #5	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4097.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #5	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7352.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #6	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4508.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #6	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4115.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #6	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7607.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #7	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4571.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #7	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4259.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #7	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7611.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #8	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4442.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #8	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4012.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #8	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7576.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4185.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3997.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7737.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4707.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4010.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #1	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6653.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #10	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4578.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #10	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4229.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #10	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6831.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #11	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4503.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #11	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3929.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #11	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6881.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4419.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4219.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7314.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4284.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4008.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7277.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4348.6	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4116.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	7273.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4637.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4125.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	7051.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4481.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4055.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6934.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4533.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4158.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6968.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4399.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3944.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6923.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4410.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4117.3	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7187.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4342.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4032.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7176.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4172.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3951.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7084.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4575.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4042.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6943.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4679.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4045.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	6283.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #10	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4340.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #10	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4053.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #10	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6604.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #11	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4262.6	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #11	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4055.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #11	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6850.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4440.6	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4175.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6461.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4368.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3909.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6511.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4524.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4315.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6355.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #15	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4364.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #15	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4067.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #15	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6391.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #16	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4270.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #16	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4103.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #16	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	7009.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4557.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3992.5	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #2	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6164.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4555.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4135.3	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #3	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6067.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4467.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3893.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6142.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #5	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4511.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #5	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4117.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #5	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6682.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4599.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4208.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	6728.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4444.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4033.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6673.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4405.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4144.5	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #8	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6623.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #9	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4265.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #9	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3954.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,4TMS,isomer #9	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6567.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4579.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4038.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #1	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5841.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #10	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4476.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #10	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4138.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #10	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6413.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #11	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4260.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #11	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4054.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #11	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6314.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4414.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4284.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	6027.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4281.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4043.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	6088.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4354.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4188.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5959.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4615.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4184.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	5756.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4517.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3961.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #3	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5831.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4441.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4122.3	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #4	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5639.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4363.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3879.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #5	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	5719.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4515.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4235.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #6	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5525.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4360.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4025.5	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #7	CCC(C)C(N[Si](C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5615.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #8	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4524.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #8	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4210.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #8	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6428.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #9	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4369.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #9	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4045.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,5TMS,isomer #9	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6356.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4770.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4264.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7665.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4908.9	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4362.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #2	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7745.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4682.6	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4285.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #3	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7901.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4620.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4189.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,1TBDMS,isomer #4	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7879.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5077.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4419.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7097.6	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4996.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4450.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7337.1	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4830.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4410.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7232.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4789.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4297.9	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7216.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5162.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4431.2	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #5	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6976.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #6	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4941.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #6	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4451.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #6	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7376.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5026.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4569.0	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #7	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	7370.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #8	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4884.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #8	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4349.6	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #8	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7334.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4655.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4352.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,2TBDMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7540.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5318.8	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4472.5	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #1	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6258.4	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5232.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4659.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #10	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6478.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #11	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5124.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #11	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4402.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #11	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	6514.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5050.4	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4660.5	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #12	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7085.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4902.5	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4476.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #13	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7051.0	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5014.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4565.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #14	CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	7039.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5274.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4574.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #2	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6811.9	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5072.0	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4525.7	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #3	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	6726.5	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5185.7	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4614.3	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #4	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6744.8	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5018.1	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4424.8	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #5	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	6711.2	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5070.2	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4598.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #6	CCC(C)C(C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6976.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5024.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4507.3	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #7	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6959.3	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4819.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4455.4	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #8	CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6887.7	Standard polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5168.3	Semi standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4503.1	Standard non polar	33892256
Isoleucyl-prolyl-arginine-4-nitroanilide,3TBDMS,isomer #9	CCC(C)C(N)C(=O)N1CCCC1C(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	6573.9	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14213464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13629222

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 Isoleucyl-prolyl-arginine-4-nitroanilide (HMDB0250210)

MOL for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

3D MOL for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

3D SDF for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

3D-SDF for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

PDB for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

3D PDB for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

SMILES for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

INCHI for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

Structure for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

3D Structure for HMDB0250210 (Isoleucyl-prolyl-arginine-4-nitroanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized