Hmdb loader

Showing metabocard for Lopinavir (HMDB0015539)

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enzymes (6)transporters (1) Show 7 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:01 UTC
HMDB IDHMDB0015539
Secondary Accession Numbers
  • HMDB15539
Metabolite Identification
Common NameLopinavir
DescriptionLopinavir is only found in individuals that have used or taken this drug. It is an antiretroviral of the protease inhibitor class. It is marketed by Abbott as Kaletra, a co-formulation with a sub-therapeutic dose of ritonavir, as a component of combination therapy to treat HIV/AIDS.Lopinavir inhibits the HIV viral protease enzyme. This prevents cleavage of the gag-pol polyprotein and, therefore, improper viral assembly results. This subsequently results in non-infectious, immature viral particles.
Structure
Data?1582753307
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015539 (Lopinavir)

1601
  Mrv0541 02231215352D          

 46 49  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0015539 (Lopinavir)

HMDB0015539
     RDKit          3D
Lopinavir
 94 97  0  0  0  0  0  0  0  0999 V2000
    3.8491   -3.9941   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015539 (Lopinavir)

1601
  Mrv0541 02231215352D          

 46 49  0  0  1  0            999 V2000
    5.9370   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0804    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

> <INCHI_KEY>
KJHKTHWMRKYKJE-SUGCFTRWSA-N

> <FORMULA>
C37H48N4O5

> <MOLECULAR_WEIGHT>
628.8008

> <EXACT_MASS>
628.362470666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19510804922831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.687642082666667

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97623170978601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.392426040910603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5303767692993353

> <JCHEM_POLAR_SURFACE_AREA>
120

> <JCHEM_REFRACTIVITY>
179.3637

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lopinavir

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015539 (Lopinavir)

HMDB0015539
     RDKit          3D
Lopinavir
 94 97  0  0  0  0  0  0  0  0999 V2000
    3.8491   -3.9941   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2163   -4.2624    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -3.9660    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -3.0049   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -2.3440   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -1.2896   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -2.6092   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.8987   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -0.6490   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -0.3027   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  6
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  6
 26 72  1  0
 26 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 36 80  1  6
 37 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
M  END
Download

PDB for HMDB0015539 (Lopinavir)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1601                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.082  -0.770   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.750   3.850   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.415   5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.748  -1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.081  -3.080   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.082   5.390   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      12.416   1.540   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      11.082  -3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.748   7.700   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.750   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.750  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.416  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.083   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.416   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.750  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.082   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.417   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.750  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.748  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.751   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.417  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.083  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.415  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.085   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.751  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.085  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.083  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.416  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.750  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.748  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.748  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.414  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.080  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.081  -6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.080  -5.390   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   17                                                            
CONECT    3   21                                                            
CONECT    4   27                                                            
CONECT    5   32   39                                                       
CONECT    6   11   18   21                                                  
CONECT    7   10   17                                                       
CONECT    8   15   27                                                       
CONECT    9   21   24                                                       
CONECT   10    7   12   16                                                  
CONECT   11    6   14   17                                                  
CONECT   12   10   13                                                       
CONECT   13    1   12   15                                                  
CONECT   14   11   22   23                                                  
CONECT   15    8   13   20                                                  
CONECT   16   10   25                                                       
CONECT   17    2    7   11                                                  
CONECT   18    6   19                                                       
CONECT   19   18   24                                                       
CONECT   20   15   26                                                       
CONECT   21    3    6    9                                                  
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    9   19                                                       
CONECT   25   16   28   29                                                  
CONECT   26   20   30   31                                                  
CONECT   27    4    8   32                                                  
CONECT   28   25   33                                                       
CONECT   29   25   34                                                       
CONECT   30   26   36                                                       
CONECT   31   26   37                                                       
CONECT   32    5   27                                                       
CONECT   33   28   35                                                       
CONECT   34   29   35                                                       
CONECT   35   33   34                                                       
CONECT   36   30   38                                                       
CONECT   37   31   38                                                       
CONECT   38   36   37                                                       
CONECT   39    5   40   41                                                  
CONECT   40   39   42   44                                                  
CONECT   41   39   43   45                                                  
CONECT   42   40   46                                                       
CONECT   43   41   46                                                       
CONECT   44   40                                                            
CONECT   45   41                                                            
CONECT   46   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END
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3D PDB for HMDB0015539 (Lopinavir)

COMPND    HMDB0015539
HETATM    1  C1  UNL     1       3.849  -3.994  -0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.274  -3.577  -0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.216  -4.262   0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.547  -3.966   0.264  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.918  -3.005  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.983  -2.344  -1.387  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.375  -1.290  -2.384  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.603  -2.609  -1.278  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.767  -1.899  -2.051  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.262  -0.649  -1.953  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.497  -0.303  -0.763  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.423  -1.053   0.215  1.00  0.00           O  
HETATM   13  N1  UNL     1       2.798   0.973  -0.748  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.023   1.303   0.445  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.493   2.593   1.032  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.399   3.760   0.153  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.452   4.044  -0.691  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.425   5.151  -1.540  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.321   5.974  -1.530  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.282   5.678  -0.686  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.292   4.569   0.173  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.550   1.293   0.062  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.348  -0.017  -0.488  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.314   1.324   1.291  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.761   1.331   1.029  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.517   1.311   2.401  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.126   2.465   3.215  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.783   3.702   3.116  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.391   4.761   3.904  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.350   4.648   4.810  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.706   3.440   4.911  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.099   2.372   4.118  1.00  0.00           C  
HETATM   33  N2  UNL     1      -2.292   0.369   0.139  1.00  0.00           N  
HETATM   34  C29 UNL     1      -3.377  -0.519   0.280  1.00  0.00           C  
HETATM   35  O4  UNL     1      -4.026  -0.534   1.351  1.00  0.00           O  
HETATM   36  C30 UNL     1      -3.726  -1.418  -0.842  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.562  -0.652  -1.887  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.920  -1.585  -2.998  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.721   0.041  -1.272  1.00  0.00           C  
HETATM   40  N3  UNL     1      -4.382  -2.634  -0.473  1.00  0.00           N  
HETATM   41  C34 UNL     1      -5.535  -2.785   0.358  1.00  0.00           C  
HETATM   42  C35 UNL     1      -6.353  -4.014   0.145  1.00  0.00           C  
HETATM   43  C36 UNL     1      -6.064  -4.745  -1.121  1.00  0.00           C  
HETATM   44  N4  UNL     1      -4.651  -4.929  -1.353  1.00  0.00           N  
HETATM   45  C37 UNL     1      -3.784  -3.874  -0.955  1.00  0.00           C  
HETATM   46  O5  UNL     1      -2.522  -3.994  -1.013  1.00  0.00           O  
HETATM   47  H1  UNL     1       3.742  -5.090  -0.401  1.00  0.00           H  
HETATM   48  H2  UNL     1       3.208  -3.498  -0.959  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.518  -3.716   0.796  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.872  -5.018   1.113  1.00  0.00           H  
HETATM   51  H5  UNL     1       8.246  -4.526   0.891  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.959  -2.757  -0.767  1.00  0.00           H  
HETATM   53  H7  UNL     1       8.344  -1.556  -2.882  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.634  -1.227  -3.192  1.00  0.00           H  
HETATM   55  H9  UNL     1       7.479  -0.292  -1.904  1.00  0.00           H  
HETATM   56  H10 UNL     1       5.098   0.156  -1.991  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.663  -0.430  -2.900  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.885   1.574  -1.573  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.164   0.510   1.187  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.914   2.768   1.984  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.541   2.411   1.393  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.348   3.445  -0.753  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.266   5.372  -2.206  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.286   6.853  -2.195  1.00  0.00           H  
HETATM   65  H19 UNL     1       0.400   6.327  -0.668  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.426   4.406   0.810  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.327   2.016  -0.685  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.596   0.061  -1.457  1.00  0.00           H  
HETATM   69  H23 UNL     1       0.020   0.523   1.993  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.053   2.292   1.818  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.127   2.342   0.660  1.00  0.00           H  
HETATM   72  H26 UNL     1      -3.590   1.458   2.148  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.339   0.371   2.874  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.609   3.843   2.415  1.00  0.00           H  
HETATM   75  H29 UNL     1      -2.924   5.704   3.795  1.00  0.00           H  
HETATM   76  H30 UNL     1      -1.052   5.511   5.432  1.00  0.00           H  
HETATM   77  H31 UNL     1       0.110   3.359   5.622  1.00  0.00           H  
HETATM   78  H32 UNL     1      -0.531   1.448   4.265  1.00  0.00           H  
HETATM   79  H33 UNL     1      -1.811   0.308  -0.827  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.776  -1.628  -1.423  1.00  0.00           H  
HETATM   81  H35 UNL     1      -3.845   0.101  -2.330  1.00  0.00           H  
HETATM   82  H36 UNL     1      -5.899  -2.108  -2.845  1.00  0.00           H  
HETATM   83  H37 UNL     1      -4.106  -2.311  -3.157  1.00  0.00           H  
HETATM   84  H38 UNL     1      -5.031  -1.010  -3.950  1.00  0.00           H  
HETATM   85  H39 UNL     1      -5.857   1.053  -1.771  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.652  -0.554  -1.456  1.00  0.00           H  
HETATM   87  H41 UNL     1      -5.554   0.241  -0.199  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.106  -2.893   1.415  1.00  0.00           H  
HETATM   89  H43 UNL     1      -6.219  -1.926   0.407  1.00  0.00           H  
HETATM   90  H44 UNL     1      -7.464  -3.792   0.151  1.00  0.00           H  
HETATM   91  H45 UNL     1      -6.232  -4.778   0.973  1.00  0.00           H  
HETATM   92  H46 UNL     1      -6.541  -4.225  -1.979  1.00  0.00           H  
HETATM   93  H47 UNL     1      -6.558  -5.759  -1.038  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.303  -5.810  -1.795  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    8
CONECT    3    4   50
CONECT    4    5    5   51
CONECT    5    6   52
CONECT    6    7    8    8
CONECT    7   53   54   55
CONECT    8    9
CONECT    9   10
CONECT   10   11   56   57
CONECT   11   12   12   13
CONECT   13   14   58
CONECT   14   15   22   59
CONECT   15   16   60   61
CONECT   16   17   17   21
CONECT   17   18   62
CONECT   18   19   19   63
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   69   70
CONECT   25   26   33   71
CONECT   26   27   72   73
CONECT   27   28   28   32
CONECT   28   29   74
CONECT   29   30   30   75
CONECT   30   31   76
CONECT   31   32   32   77
CONECT   32   78
CONECT   33   34   79
CONECT   34   35   35   36
CONECT   36   37   40   80
CONECT   37   38   39   81
CONECT   38   82   83   84
CONECT   39   85   86   87
CONECT   40   41   45
CONECT   41   42   88   89
CONECT   42   43   90   91
CONECT   43   44   92   93
CONECT   44   45   94
CONECT   45   46   46
END
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SMILES for HMDB0015539 (Lopinavir)

CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
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INCHI for HMDB0015539 (Lopinavir)

InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
KaletraHMDB
ABT-378a-157378-0a-157378.0HMDB
ABT-378HMDB
LPVHMDB
378, ABTHMDB
N-(4-(((2,6-Dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pydrimidineacetamideHMDB
ABT 378HMDB
Chemical FormulaC37H48N4O5
Average Molecular Weight628.8008
Monoisotopic Molecular Weight628.362470666
IUPAC Name(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Traditional Namelopinavir
CAS Registry Number192725-17-0
SMILES
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
InChI KeyKJHKTHWMRKYKJE-SUGCFTRWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentValine and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • Amphetamine or derivatives
  • Phenoxy compound
  • Phenol ether
  • M-xylene
  • Xylene
  • Alkyl aryl ether
  • Pyrimidone
  • Monocyclic benzene moiety
  • 1,3-diazinane
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Benzenoid
  • Pyrimidine
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Urea
  • Carboxamide group
  • Carbonic acid derivative
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0019 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP3.91ALOGPS
logP4.69ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.39ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity179.36 m³·mol⁻¹ChemAxon
Polarizability69.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+242.90231661259
DarkChem[M-H]-230.39131661259
DeepCCS[M+H]+248.34130932474
DeepCCS[M-H]-246.51630932474
DeepCCS[M-2H]-279.75730932474
DeepCCS[M+Na]+253.94730932474
AllCCS[M+H]+250.232859911
AllCCS[M+H-H2O]+249.132859911
AllCCS[M+NH4]+251.332859911
AllCCS[M+Na]+251.632859911
AllCCS[M-H]-239.932859911
AllCCS[M+Na-2H]-243.532859911
AllCCS[M+HCOO]-247.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.51 minutes32390414
Predicted by Siyang on May 30, 202217.8684 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid60.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3036.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid204.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid272.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid777.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid718.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)110.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1587.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid816.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2084.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid477.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate125.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA60.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LopinavirCC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C15382.0Standard polar33892256
LopinavirCC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C13972.8Standard non polar33892256
LopinavirCC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C14999.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lopinavir,1TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C4774.8Semi standard non polar33892256
Lopinavir,1TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O4623.5Semi standard non polar33892256
Lopinavir,1TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C4710.0Semi standard non polar33892256
Lopinavir,1TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C4676.4Semi standard non polar33892256
Lopinavir,2TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C)[Si](C)(C)C4683.1Semi standard non polar33892256
Lopinavir,2TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C)[Si](C)(C)C4065.9Standard non polar33892256
Lopinavir,2TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C)[Si](C)(C)C6275.9Standard polar33892256
Lopinavir,2TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C4667.1Semi standard non polar33892256
Lopinavir,2TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C3988.2Standard non polar33892256
Lopinavir,2TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C6250.0Standard polar33892256
Lopinavir,2TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C4613.1Semi standard non polar33892256
Lopinavir,2TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C4076.3Standard non polar33892256
Lopinavir,2TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C6158.3Standard polar33892256
Lopinavir,2TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C4493.7Semi standard non polar33892256
Lopinavir,2TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C4148.8Standard non polar33892256
Lopinavir,2TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C6259.2Standard polar33892256
Lopinavir,2TMS,isomer #5CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C4547.7Semi standard non polar33892256
Lopinavir,2TMS,isomer #5CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C4120.5Standard non polar33892256
Lopinavir,2TMS,isomer #5CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C6262.8Standard polar33892256
Lopinavir,2TMS,isomer #6CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)[Si](C)(C)C4606.3Semi standard non polar33892256
Lopinavir,2TMS,isomer #6CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)[Si](C)(C)C4043.9Standard non polar33892256
Lopinavir,2TMS,isomer #6CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)[Si](C)(C)C6350.3Standard polar33892256
Lopinavir,3TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C4628.6Semi standard non polar33892256
Lopinavir,3TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C4015.6Standard non polar33892256
Lopinavir,3TMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C5965.6Standard polar33892256
Lopinavir,3TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C)[Si](C)(C)C4550.7Semi standard non polar33892256
Lopinavir,3TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C)[Si](C)(C)C4094.0Standard non polar33892256
Lopinavir,3TMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C)[Si](C)(C)C5907.0Standard polar33892256
Lopinavir,3TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)O[Si](C)(C)C4556.6Semi standard non polar33892256
Lopinavir,3TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)O[Si](C)(C)C4075.7Standard non polar33892256
Lopinavir,3TMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)O[Si](C)(C)C5897.5Standard polar33892256
Lopinavir,3TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)[Si](C)(C)C4478.1Semi standard non polar33892256
Lopinavir,3TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)[Si](C)(C)C4150.3Standard non polar33892256
Lopinavir,3TMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)[Si](C)(C)C6004.1Standard polar33892256
Lopinavir,1TBDMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C4986.8Semi standard non polar33892256
Lopinavir,1TBDMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O4871.0Semi standard non polar33892256
Lopinavir,1TBDMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C4898.2Semi standard non polar33892256
Lopinavir,1TBDMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C4859.1Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5050.7Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4373.1Standard non polar33892256
Lopinavir,2TBDMS,isomer #1CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6208.9Standard polar33892256
Lopinavir,2TBDMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5053.8Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4313.2Standard non polar33892256
Lopinavir,2TBDMS,isomer #2CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C6182.2Standard polar33892256
Lopinavir,2TBDMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C5040.8Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C4315.1Standard non polar33892256
Lopinavir,2TBDMS,isomer #3CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C6119.1Standard polar33892256
Lopinavir,2TBDMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C4913.4Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C4359.1Standard non polar33892256
Lopinavir,2TBDMS,isomer #4CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C6201.4Standard polar33892256
Lopinavir,2TBDMS,isomer #5CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C4971.0Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #5CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C4357.8Standard non polar33892256
Lopinavir,2TBDMS,isomer #5CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C6207.3Standard polar33892256
Lopinavir,2TBDMS,isomer #6CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4994.1Semi standard non polar33892256
Lopinavir,2TBDMS,isomer #6CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4351.2Standard non polar33892256
Lopinavir,2TBDMS,isomer #6CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6260.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (Non-derivatized) - 70eV, Positivesplash10-0feu-6925370000-713b224b442e85bb346b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lopinavir GC-MS ("Lopinavir,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-11-02Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir , positive-QTOFsplash10-0fb9-0119005000-e99616dc321beea979ae2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir , positive-QTOFsplash10-0532-1900601000-f85a252f1640f27563a82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir 50V, Positive-QTOFsplash10-0a4i-0900000000-3578e2c32c774a6e323f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir 10V, Positive-QTOFsplash10-004j-0000309000-34a01a3fe1b7908567ab2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir 20V, Positive-QTOFsplash10-000t-0500900000-b26acb5f91e9e55a6be52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir 40V, Positive-QTOFsplash10-0a4i-0900000000-b4ad3519debd6ec500662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Lopinavir 30V, Positive-QTOFsplash10-053r-0900400000-81442626229760ffe4132021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 10V, Positive-QTOFsplash10-03fs-0210908000-054ffc2d70c7a928ed3e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 20V, Positive-QTOFsplash10-0bwa-0711911000-c9c5439ab7698ec8fd812016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 40V, Positive-QTOFsplash10-05ai-3940000000-e1de250134ecffc3ae812016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 10V, Negative-QTOFsplash10-004i-1600309000-a5fe821e3d663cb119612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 20V, Negative-QTOFsplash10-00dl-4900101000-49d4f32903902eae73e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 40V, Negative-QTOFsplash10-0006-9400000000-2399e0947eb63c53c2442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 10V, Positive-QTOFsplash10-056r-0300659000-e86c051846f2ce85f44a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 20V, Positive-QTOFsplash10-0550-2900532000-9df9f0a93610394f84a12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 40V, Positive-QTOFsplash10-052k-4900100000-fa68120128333a7571352021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 10V, Negative-QTOFsplash10-004i-0712669000-93271ad3fea09b7fa4582021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 20V, Negative-QTOFsplash10-0a4r-5603950000-6e950fa2e516bd0177a42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lopinavir 40V, Negative-QTOFsplash10-01b9-5901100000-03be5213ed13f46963882021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01601 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01601 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01601
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID83706
KEGG Compound IDC12871
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLopinavir
METLIN IDNot Available
PubChem Compound92727
PDB IDAB1
ChEBI ID31781
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 2B6
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Vishnuvardhan D, Moltke LL, Richert C, Greenblatt DJ: Lopinavir: acute exposure inhibits P-glycoprotein; extended exposure induces P-glycoprotein. AIDS. 2003 May 2;17(7):1092-4. [PubMed:12700464 ]