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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 22:38:37 UTC

Update Date

2021-09-26 22:50:10 UTC

HMDB ID

HMDB0242607

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

Description

5-carbamimidamido-2-[(1-hydroxy-2,2-diphenylethylidene)amino]-N-[(4-hydroxyphenyl)methyl]pentanimidic acid belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 5-carbamimidamido-2-[(1-hydroxy-2,2-diphenylethylidene)amino]-N-[(4-hydroxyphenyl)methyl]pentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-5-(diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-n-[(4-hydroxyphenyl)methyl]pentanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 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


  Mrv1652309022100482D          

 35 37  0  0  0  0            999 V2000
    2.3965    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4767   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0  0  0  0
M  END

HMDB0249952
     RDKit          3D
(2S)-5-(Diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyp...
 66 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022100482D          

 35 37  0  0  0  0            999 V2000
    2.3965    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4767   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0242607

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)

> <INCHI_KEY>
KUWBXRGRMQZCSS-UHFFFAOYSA-N

> <FORMULA>
C27H31N5O3

> <MOLECULAR_WEIGHT>
473.577

> <EXACT_MASS>
473.242689878

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.192879880087546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-(2,2-diphenylacetamido)-N-[(4-hydroxyphenyl)methyl]pentanamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.143226522225801

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.810779166389214

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466052377029364

> <JCHEM_PKA_STRONGEST_BASIC>
10.886378001494126

> <JCHEM_POLAR_SURFACE_AREA>
142.82999999999998

> <JCHEM_REFRACTIVITY>
135.7779

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-(2,2-diphenylacetamido)-N-[(4-hydroxyphenyl)methyl]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249952
     RDKit          3D
(2S)-5-(Diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyp...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -2.9716   -4.9166   -1.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -4.4681   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -4.7765   -3.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -3.7905   -1.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4792    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -2.0874    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -1.0264   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.3291    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.3885    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -0.3578   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.3095   -1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.0187   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.1066    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -1.1738    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -1.2351    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.2298    3.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.8433    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.9017    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.7571   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -0.1328   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.8246   -2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -2.1975   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.8553   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -2.1346   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.4033   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.3235   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.4348   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    2.5100   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    3.7047    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    4.7339   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    5.8832    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    6.0160    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    7.1497    2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    4.9895    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    3.8524    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -4.6683   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -5.5312   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -5.1521   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -4.6579   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -3.5563    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -4.1825    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.9812    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.9719    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.9810   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.1814   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.2505    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.1991    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    1.0681   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.9551    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.0860    3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -0.2552    4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    1.6329    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    1.7525    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.9412   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -0.3053   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -2.6997   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -3.9275   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -2.6968   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.6680    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    2.7128   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    2.1999   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    4.7365   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    6.6911    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    7.1803    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    5.0879    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991    3.0828    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 18 13  1  0
 24 19  1  0
 35 29  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 02-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-21         0                                  
HETATM    1  C   UNK     0       4.473   1.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.482   2.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.994   2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.498   0.910   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.490  -0.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.978   0.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.010   0.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.018   1.783   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.514   3.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.522   4.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.035   4.111   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.539   2.656   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.531   1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.514  -0.837   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.506  -2.001   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      11.027  -1.128   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.531  -2.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.522  -3.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.010  -3.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.490  -4.329   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.482  -5.493   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.969  -5.202   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       5.986  -6.948   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.043  -2.874   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.051  -1.710   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      13.547  -4.329   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.059  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.563  -6.075   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.076  -6.366   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.580  -7.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.571  -8.985   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.059  -8.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.555  -7.239   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.076 -10.441   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0242607
HETATM    1  N1  UNL     1       1.494   5.476   2.525  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.981   4.741   1.415  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.439   5.444   0.242  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.025   3.453   1.425  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.567   2.755   2.596  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.661   1.592   2.231  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.448   0.635   1.362  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.530  -0.532   0.999  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.624  -0.100   0.287  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.928  -0.277   0.842  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.057  -0.818   1.969  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.148   0.162   0.122  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.182  -0.524  -1.210  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.760   0.160  -2.260  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.806  -0.448  -3.503  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.289  -1.720  -3.725  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.725  -2.350  -2.637  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.651  -1.799  -1.383  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.347  -0.134   0.914  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.546  -1.393   1.486  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.680  -1.601   2.219  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.655  -0.650   2.439  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.426   0.591   1.856  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.304   0.863   1.107  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.346  -1.516   0.249  1.00  0.00           C  
HETATM   26  O2  UNL     1       0.965  -1.855  -0.897  1.00  0.00           O  
HETATM   27  N5  UNL     1       2.533  -2.084   0.775  1.00  0.00           N  
HETATM   28  C21 UNL     1       3.335  -3.042   0.055  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.161  -2.420  -1.007  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.907  -3.254  -1.804  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.713  -2.780  -2.820  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.780  -1.416  -3.055  1.00  0.00           C  
HETATM   33  O3  UNL     1       6.589  -0.892  -4.080  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.031  -0.591  -2.255  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.219  -1.063  -1.231  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.120   5.645   3.327  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.527   5.851   2.561  1.00  0.00           H  
HETATM   38  H3  UNL     1       1.839   6.154  -0.234  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.380   5.271  -0.173  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.474   2.302   3.081  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.036   3.430   3.268  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.208   1.997   1.679  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.307   1.083   3.146  1.00  0.00           H  
HETATM   44  H9  UNL     1       1.804   1.172   0.460  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.343   0.281   1.907  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.246  -0.998   1.981  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.537   0.347  -0.643  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.118   1.281  -0.034  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.162   1.149  -2.086  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.264   0.092  -4.337  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.341  -2.171  -4.720  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.319  -3.338  -2.791  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.219  -2.271  -0.530  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.793  -2.162   1.319  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.839  -2.575   2.665  1.00  0.00           H  
HETATM   56  H21 UNL     1      -7.550  -0.822   3.021  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.169   1.392   1.995  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.124   1.834   0.649  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.832  -1.788   1.730  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.686  -3.807  -0.449  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.001  -3.602   0.737  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.898  -4.340  -1.671  1.00  0.00           H  
HETATM   63  H28 UNL     1       6.307  -3.451  -3.452  1.00  0.00           H  
HETATM   64  H29 UNL     1       7.547  -0.657  -3.821  1.00  0.00           H  
HETATM   65  H30 UNL     1       5.073   0.481  -2.425  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.627  -0.391  -0.601  1.00  0.00           H  
CONECT    1    2   36   37
CONECT    2    3    4    4
CONECT    3   38   39
CONECT    4    5
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   25   46
CONECT    9   10   47
CONECT   10   11   11   12
CONECT   12   13   19   48
CONECT   13   14   14   18
CONECT   14   15   49
CONECT   15   16   16   50
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   53
CONECT   19   20   20   24
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   24   58
CONECT   25   26   26   27
CONECT   27   28   59
CONECT   28   29   60   61
CONECT   29   30   30   35
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   34
CONECT   33   64
CONECT   34   35   35   65
CONECT   35   66
END

HMDB0249952
     RDKit          3D
(2S)-5-(Diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyp...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -2.9716   -4.9166   -1.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -4.4681   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -4.7765   -3.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -3.7905   -1.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.4792    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -2.0874    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -1.0264   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.3291    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.3885    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -0.3578   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.3095   -1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.0187   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.1066    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -1.1738    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -1.2351    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.2298    3.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.8433    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.9017    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.7571   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -0.1328   -1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.8246   -2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -2.1975   -2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.8553   -2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -2.1346   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    1.4033   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.3235   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.4348   -0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    2.5100   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    3.7047    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    4.7339   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    5.8832    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    6.0160    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    7.1497    2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    4.9895    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    3.8524    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -4.6683   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -5.5312   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -5.1521   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -4.6579   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -3.5563    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -4.1825    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.9812    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.9719    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.9810   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.1814   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.2505    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.1991    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    1.0681   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.9551    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.0860    3.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -0.2552    4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    1.6329    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    1.7525    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.9412   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -0.3053   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -2.6997   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -3.9275   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -2.6968   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.6680    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    2.7128   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    2.1999   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    4.7365   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    6.6911    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    7.1803    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    5.0879    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991    3.0828    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 18 13  1  0
 24 19  1  0
 35 29  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carbamimidamido-2-[(1-hydroxy-2,2-diphenylethylidene)amino]-N-[(4-hydroxyphenyl)methyl]pentanimidate	Generator

Chemical Formula

C₂₇H₃₁N₅O₃

Average Molecular Weight

473.577

Monoisotopic Molecular Weight

473.242689878

IUPAC Name

5-[(diaminomethylidene)amino]-2-(2,2-diphenylacetamido)-N-[(4-hydroxyphenyl)methyl]pentanamide

Traditional Name

5-[(diaminomethylidene)amino]-2-(2,2-diphenylacetamido)-N-[(4-hydroxyphenyl)methyl]pentanamide

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)

InChI Key

KUWBXRGRMQZCSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenylacetamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Fatty amide
N-acyl-amine
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.94	ALOGPS
logP	2.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.78 m³·mol⁻¹	ChemAxon
Polarizability	52.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	211.548	30932474
DeepCCS	[M-H]-	209.153	30932474
DeepCCS	[M-2H]-	242.037	30932474
DeepCCS	[M+Na]+	217.461	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	211.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4290.1	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3683.9	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	6569.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1	4426.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1	3688.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1	6557.7	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NCC1=CC=C(O)C=C1	4208.6	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NCC1=CC=C(O)C=C1	3630.8	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NCC1=CC=C(O)C=C1	6782.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4182.6	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3642.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TMS,isomer #4	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	6783.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1	4374.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1	3638.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1	6191.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	4191.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3599.5	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	6354.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	4230.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3615.5	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	6364.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N[Si](C)(C)C	4513.1	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N[Si](C)(C)C	3586.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N[Si](C)(C)C	6101.8	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)[Si](C)(C)C	4298.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)[Si](C)(C)C	3632.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)[Si](C)(C)C	6396.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4262.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3613.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	6340.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C	4231.6	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C	3556.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C	6342.2	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #8	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4040.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #8	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3601.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TMS,isomer #8	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	6553.3	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4447.1	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	3499.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	5680.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #10	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4176.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #10	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3529.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #10	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	6152.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4090.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3555.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	6084.0	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4270.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3571.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	6025.7	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4249.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3584.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5948.4	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4196.5	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3510.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	5932.3	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4111.1	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3587.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6118.0	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4313.7	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3513.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5630.2	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4336.7	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3501.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5762.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N[Si](C)(C)C	4325.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3428.9	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N[Si](C)(C)C	5750.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	4196.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	3614.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	6154.3	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4269.7	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3461.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5278.4	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4163.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3449.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5492.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #11	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4126.2	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #11	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3560.9	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #11	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5932.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4302.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3466.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5427.7	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	4265.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3398.8	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	5394.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	4173.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3487.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	5814.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	4215.6	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	3566.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)C=C1	5831.3	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4139.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3537.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5746.2	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4286.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3587.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5187.8	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4201.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3500.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5353.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4178.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3429.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5338.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4270.5	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3545.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4899.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4182.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3501.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5047.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4163.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3432.5	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5017.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4162.7	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3458.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5164.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4176.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3554.5	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5667.3	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #6	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	4207.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #6	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	3632.3	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #6	C[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC1=CC=C(O)C=C1	4964.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #7	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4193.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #7	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3572.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #7	C[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4951.7	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4092.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3506.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5108.2	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4568.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3925.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	6582.8	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1	4616.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1	3875.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1	6522.3	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NCC1=CC=C(O)C=C1	4429.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NCC1=CC=C(O)C=C1	3872.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NCC1=CC=C(O)C=C1	6722.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4419.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	3843.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	6751.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4754.2	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4029.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	6185.7	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	4583.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	4012.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	6341.0	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	4611.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	4048.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1	6329.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	4856.6	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	3942.5	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	5900.0	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4651.8	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4041.1	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6301.5	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4615.5	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4015.7	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6272.8	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4601.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3972.1	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	6297.4	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4437.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4028.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6489.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4965.3	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4007.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	5611.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4727.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	4123.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	6113.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4655.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4164.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6093.1	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4823.2	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	4110.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	6029.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4796.6	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4146.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6000.8	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4753.2	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4091.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6000.7	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4657.4	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4205.2	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C(=O)C(CCCN=C(N)N)N(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6155.9	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4849.5	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4068.4	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5517.2	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4846.9	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4061.0	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NCC1=CC=C(O)C=C1)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5660.6	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4834.1	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3997.5	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5665.2	Standard polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=C(O)C=C1	4744.0	Semi standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=C(O)C=C1	4190.6	Standard non polar	33892256
(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC1=CC=C(O)C=C1	6099.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1901000000-7a91534a6bc2b009a61e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 10V, Positive-QTOF	splash10-0600-0711900000-f22c4b1c94026858a28e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 20V, Positive-QTOF	splash10-066r-0901000000-7aa992b5eef3204f78e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 40V, Positive-QTOF	splash10-014i-1910000000-82212502c1b472a79e7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 10V, Negative-QTOF	splash10-00di-0214900000-57487fd1b83af3167d38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 20V, Negative-QTOF	splash10-0297-6639200000-d6130de85c8426d5b373	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide 40V, Negative-QTOF	splash10-0006-9520000000-b0a13263e1b219af9b87	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

19233454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21129772

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 (2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (HMDB0242607)

MOL for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

3D MOL for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

3D SDF for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

3D-SDF for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

PDB for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

3D PDB for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

SMILES for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

INCHI for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

Structure for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

3D Structure for HMDB0242607 ((2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra