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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:25:22 UTC

Update Date

2021-09-26 23:15:50 UTC

HMDB ID

HMDB0258718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

Description

N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide, also known as 2-[(dihydroxycarbonimidoyl)methyl]-N-(1-{[1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-(naphthalen-2-yl)ethyl)-4-methylpentanimidate, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2s)-1-[[(2s)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-n'-hydroxy-2-(2-methylpropyl)butanediamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide 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

  Mrv1652309112122252D          

 33 34  0  0  0  0            999 V2000
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 31 33  1  0  0  0  0
M  END

HMDB0258718
     RDKit          3D
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropa...
 65 66  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112122252D          

 33 34  0  0  0  0            999 V2000
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    6.2538   -3.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -4.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4507   -5.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0258718

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)

> <INCHI_KEY>
CRCPLBFLOSEABN-UHFFFAOYSA-N

> <FORMULA>
C24H32N4O5

> <MOLECULAR_WEIGHT>
456.543

> <EXACT_MASS>
456.237270146

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.74717313398776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(1-carbamoylethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl}-N'-hydroxy-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.2763579123333342

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.466771924798937

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899299297969296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1648269993301663

> <JCHEM_POLAR_SURFACE_AREA>
150.62

> <JCHEM_REFRACTIVITY>
122.93509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(1-carbamoylethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl}-N'-hydroxy-2-(2-methylpropyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258718
     RDKit          3D
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropa...
 65 66  0  0  0  0  0  0  0  0999 V2000
   -3.2445    3.7229   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    2.5271   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.0179   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    1.5287   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    1.0206   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    0.3326    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.9120    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -1.1197   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -1.6825    1.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -2.3982    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.3363   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.5860   -1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -0.5434    0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -1.2030   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.9372    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.5638    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    1.3022    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    2.6903    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    3.3730    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    4.7395    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    5.3345    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    4.5928   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508    3.2349   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.6352    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600    1.2438    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.6445   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -3.0122   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -3.6140   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -5.0401   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -5.7370    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -5.6355   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -7.0217   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -4.8871   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899    4.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.4645    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    4.2127   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    2.0460   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.1518   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    3.3505   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    3.8401   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    2.1261   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.7354   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    2.0022    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    1.0487    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    0.1790    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -2.5757    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -2.0346    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -0.7607    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.6860   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -1.3849    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -1.2620    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.7955    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    3.2639    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    5.2981    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    6.3986    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    5.1192   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    2.6542   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    0.6867   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -3.3112    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -5.1887   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -6.6996    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -6.0309    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -5.1859    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -7.3394   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -7.7530   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 16  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 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
 25 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 32 65  1  0
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      13.204  -7.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.674  -7.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.062  -5.961   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.756  -8.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.368 -10.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.450 -11.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.920 -11.083   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.308  -9.670   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.472 -12.143   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.898 -10.200   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.509 -11.613   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.815  -8.964   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.345  -9.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.263  -7.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.793  -8.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.711  -6.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.241  -7.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.159  -5.784   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.688  -5.961   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.300  -7.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.383  -8.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.853  -8.434   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.935  -9.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.405  -9.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.957 -10.553   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.039 -11.790   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      17.487 -10.730   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      18.099 -12.143   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.181 -13.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.629 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.547 -11.083   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      20.241 -13.733   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   16                                                       
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0258718
HETATM    1  C1  UNL     1      -3.245   3.723  -0.210  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.877   2.527  -0.896  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.640   3.018  -2.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.848   1.529  -1.374  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.054   1.021  -0.224  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.747   0.333   0.864  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.513  -0.912   0.507  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.624  -1.120  -0.713  1.00  0.00           O  
HETATM    9  N1  UNL     1      -4.008  -1.683   1.519  1.00  0.00           N  
HETATM   10  O2  UNL     1      -4.468  -2.398   2.458  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.823   0.336  -0.736  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.455   0.586  -1.906  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.141  -0.543   0.126  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.082  -1.203  -0.293  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.154  -0.937   0.753  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.286   0.564   0.814  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.517   1.302   1.687  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.618   2.690   1.747  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.487   3.373   0.941  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.630   4.739   0.953  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.528   5.335   0.105  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.304   4.593  -0.774  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.151   3.235  -0.775  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.266   2.635   0.059  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.160   1.244   0.003  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.895  -2.645  -0.567  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.119  -3.012  -1.205  1.00  0.00           O  
HETATM   28  N3  UNL     1       1.816  -3.614  -0.136  1.00  0.00           N  
HETATM   29  C22 UNL     1       1.722  -5.040  -0.378  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.918  -5.737   0.713  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.071  -5.636  -0.484  1.00  0.00           C  
HETATM   32  N4  UNL     1       3.283  -7.022  -0.715  1.00  0.00           N  
HETATM   33  O5  UNL     1       4.070  -4.887  -0.363  1.00  0.00           O  
HETATM   34  H1  UNL     1      -4.090   4.445   0.000  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.849   3.465   0.802  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.458   4.213  -0.784  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.554   2.046  -0.175  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.175   2.152  -2.538  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.918   3.351  -2.897  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.331   3.840  -1.833  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.193   2.126  -2.089  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.269   0.735  -1.985  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.577   2.002   0.217  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.540   1.049   1.268  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.091   0.179   1.751  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.579  -2.576   0.650  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.305  -2.035   2.849  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.493  -0.761   1.108  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.401  -0.686  -1.255  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.107  -1.385   0.466  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.758  -1.262   1.714  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.824   0.796   2.338  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.012   3.264   2.434  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.999   5.298   1.663  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.639   6.399   0.109  1.00  0.00           H  
HETATM   56  H23 UNL     1       4.992   5.119  -1.417  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.755   2.654  -1.456  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.776   0.687  -0.689  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.646  -3.311   0.411  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.133  -5.189  -1.308  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.462  -6.700   0.926  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.083  -6.031   0.323  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.865  -5.186   1.652  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.707  -7.339  -1.614  1.00  0.00           H  
HETATM   65  H32 UNL     1       3.034  -7.753  -0.019  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   11   43
CONECT    6    7   44   45
CONECT    7    8    8    9
CONECT    9   10   46
CONECT   10   47
CONECT   11   12   12   13
CONECT   13   14   48
CONECT   14   15   26   49
CONECT   15   16   50   51
CONECT   16   17   17   25
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   24
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   57
CONECT   24   25   25
CONECT   25   58
CONECT   26   27   27   28
CONECT   28   29   59
CONECT   29   30   31   60
CONECT   30   61   62   63
CONECT   31   32   33   33
CONECT   32   64   65
END

HMDB0258718
     RDKit          3D
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropa...
 65 66  0  0  0  0  0  0  0  0999 V2000
   -3.2445    3.7229   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    2.5271   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.0179   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    1.5287   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    1.0206   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    0.3326    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.9120    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -1.1197   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -1.6825    1.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -2.3982    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.3363   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.5860   -1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -0.5434    0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -1.2030   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.9372    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.5638    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173    1.3022    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    2.6903    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    3.3730    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    4.7395    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    5.3345    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    4.5928   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508    3.2349   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.6352    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600    1.2438    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.6445   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -3.0122   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -3.6140   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -5.0401   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -5.7370    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -5.6355   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -7.0217   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -4.8871   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899    4.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.4645    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    4.2127   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    2.0460   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    2.1518   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    3.3505   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    3.8401   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    2.1261   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.7354   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    2.0022    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    1.0487    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    0.1790    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -2.5757    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -2.0346    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -0.7607    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.6860   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -1.3849    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -1.2620    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.7955    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    3.2639    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    5.2981    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    6.3986    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    5.1192   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    2.6542   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    0.6867   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -3.3112    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -5.1887   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -6.6996    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -6.0309    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -5.1859    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -7.3394   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -7.7530   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 25 16  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  9 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 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
 25 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 32 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(Dihydroxycarbonimidoyl)methyl]-N-(1-{[1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-(naphthalen-2-yl)ethyl)-4-methylpentanimidate	HMDB

Chemical Formula

C₂₄H₃₂N₄O₅

Average Molecular Weight

456.543

Monoisotopic Molecular Weight

456.237270146

IUPAC Name

N-{1-[(1-carbamoylethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl}-N'-hydroxy-2-(2-methylpropyl)butanediamide

Traditional Name

N-{1-[(1-carbamoylethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl}-N'-hydroxy-2-(2-methylpropyl)succinamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(N)=O

InChI Identifier

InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)

InChI Key

CRCPLBFLOSEABN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Naphthalene
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.49	ALOGPS
logP	1.28	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.62 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	122.94 m³·mol⁻¹	ChemAxon
Polarizability	47.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	208.978	30932474
DeepCCS	[M-H]-	206.594	30932474
DeepCCS	[M-2H]-	240.525	30932474
DeepCCS	[M+Na]+	215.864	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(N)=O	4988.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(N)=O	2794.2	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(N)=O	3906.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C	3911.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C	3729.2	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C	5717.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O	3835.4	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O	3698.3	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O	6248.0	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C	3852.5	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C	3620.1	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C	6189.5	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C	3836.8	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C	3653.0	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C	6022.1	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C	3739.6	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C	3763.9	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C	5410.7	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3762.4	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3700.9	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5270.2	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3730.3	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3741.3	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5215.3	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3884.7	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3798.0	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5308.5	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #5	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C	3738.6	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #5	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C	3671.3	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #5	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C	5889.9	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #6	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C	3728.7	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #6	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C	3703.7	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #6	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C	5738.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #7	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	3747.6	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #7	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	3650.8	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TMS,isomer #7	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	5669.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3673.7	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3754.4	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5071.6	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3641.3	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	3787.1	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C	5029.6	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3804.7	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3833.9	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	5094.5	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3688.2	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3741.6	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4891.3	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #5	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3848.6	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #5	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3786.7	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #5	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4944.9	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3846.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3823.3	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4908.2	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #7	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	3688.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #7	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	3711.0	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TMS,isomer #7	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C)[Si](C)(C)C	5453.0	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3637.6	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3804.2	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4785.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3772.8	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3844.4	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4832.0	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3777.9	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3877.5	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4802.1	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3820.5	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3842.3	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,4TMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4624.4	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,5TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3773.8	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,5TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3919.4	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,5TMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4576.1	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C	4164.3	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C	3916.8	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #1	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C	5593.4	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O	4117.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O	3874.2	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O	6119.9	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C(C)(C)C	4136.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C(C)(C)C	3812.1	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C(C)(C)C	6065.1	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C	4132.2	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C	3844.3	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,1TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C	5921.9	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C	4260.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C	4096.1	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C	5313.9	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4305.4	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4054.9	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #2	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5187.2	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4283.3	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4077.2	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #3	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5152.2	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4407.0	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4107.0	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5191.7	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #5	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C(C)(C)C	4285.2	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #5	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C(C)(C)C	4007.7	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #5	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(N)=O)[Si](C)(C)C(C)(C)C	5738.3	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #6	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C	4291.4	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #6	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C	4036.6	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #6	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C	5627.7	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #7	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4301.8	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #7	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4002.2	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,2TBDMS,isomer #7	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5558.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4416.7	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4236.0	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #1	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5074.5	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4392.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4256.9	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #2	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5047.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4532.3	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4283.1	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #3	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5063.5	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4430.0	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4226.8	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #4	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4927.8	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #5	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4576.4	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #5	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4254.7	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #5	CC(C)CC(CC(=O)NO)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4920.1	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4546.7	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4284.9	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4899.0	Standard polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #7	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4466.1	Semi standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #7	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4197.6	Standard non polar	33892256
N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,3TBDMS,isomer #7	CC(C)CC(CC(=O)N(O)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C2C=CC=CC2=C1)C(=O)N(C(C)C(N)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5420.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9605300000-93e8bd0dc64585fed868	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

10629056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21881944

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (HMDB0258718)

MOL for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

3D MOL for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

3D SDF for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

3D-SDF for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

PDB for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

3D PDB for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

SMILES for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

INCHI for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

Structure for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

3D Structure for HMDB0258718 (N-[(2S)-1-[[(2S)-1-Amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra