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Showing metabocard for Aliskiren (HMDB0015387)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:58 UTC
HMDB IDHMDB0015387
Secondary Accession Numbers
  • HMDB15387
Metabolite Identification
Common NameAliskiren
DescriptionAliskiren is only found in individuals that have used or taken this drug. It is a renin inhibitor. It was approved by the U.S. Food and Drug Administration in 2007 for the treatment of hypertension.Renin is secreted by the kidney in response to decreases in blood volume and renal perfusion. Renin cleaves angiotensinogen to form the inactive decapeptide angiotensin I (Ang I). Ang I is converted to the active octapeptide angiotensin II (Ang II) by angiotensin-converting enzyme (ACE) and non-ACE pathways. Ang II is a powerful vasoconstrictor and leads to the release of catecholamines from the adrenal medulla and prejunctional nerve endings. It also promotes aldosterone secretion and sodium reabsorption. Together, these effects increase blood pressure. Ang II also inhibits renin release, thus providing a negative feedback to the system. This cycle, from renin through angiotensin to aldosterone and its associated negative feedback loop, is known as the renin-angiotensin-aldosterone system (RAAS). Aliskiren is a direct renin inhibitor, decreasing plasma renin activity (PRA) and inhibiting the conversion of angiotensinogen to Ang I. Whether aliskiren affects other RAAS components, e.g., ACE or non-ACE pathways, is not known. All agents that inhibit the RAAS, including renin inhibitors, suppress the negative feedback loop, leading to a compensatory rise in plasma renin concentration. When this rise occurs during treatment with ACE inhibitors and ARBs, the result is increased levels of PRA. During treatment with aliskiren, however, the effect of increased renin levels is blocked, so that PRA, Ang I and Ang II are all reduced, whether aliskiren is used as monotherapy or in combination with other antihypertensive agents. PRA reductions in clinical trials ranged from approximately 50%-80%, were not dose-related and did not correlate with blood pressure reductions. The clinical implications of the differences in effect on PRA are not known.
Structure
Data?1582753291
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015387 (Aliskiren)

1258
  Mrv0541 09041214412D          

 39 39  0  0  1  0            999 V2000
    7.3659   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015387 (Aliskiren)

HMDB0015387
     RDKit          3D
Aliskiren
 92 92  0  0  0  0  0  0  0  0999 V2000
    8.9635    3.3186   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.2573   -1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    1.0482   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592    0.6105   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6720   -0.1155    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    0.1059    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.0930    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 90  1  0
 39 91  1  0
 39 92  1  0
M  END
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3D SDF for HMDB0015387 (Aliskiren)

1258
  Mrv0541 09041214412D          

 39 39  0  0  1  0            999 V2000
    7.3659   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6515   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3674   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 21  2  0  0  0  0
  3 29  1  0  0  0  0
  3 35  1  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 34  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 12  7  1  6  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 20  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 34  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015387

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
UXOWGYHJODZGMF-QORCZRPOSA-N

> <FORMULA>
C30H53N3O6

> <MOLECULAR_WEIGHT>
551.7583

> <EXACT_MASS>
551.393436443

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2483856621352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.1245122246666677

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.899403679421049

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.557216223830451

> <JCHEM_PKA_STRONGEST_BASIC>
9.573059551687649

> <JCHEM_POLAR_SURFACE_AREA>
146.13000000000002

> <JCHEM_REFRACTIVITY>
154.31829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aliskiren

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015387 (Aliskiren)

HMDB0015387
     RDKit          3D
Aliskiren
 92 92  0  0  0  0  0  0  0  0999 V2000
    8.9635    3.3186   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.2573   -1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    1.0482   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7592    0.6105   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.5169   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    0.0892    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2428   -0.0930    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4003   -0.8833    0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
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 39 90  1  0
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 39 92  1  0
M  END
Download

PDB for HMDB0015387 (Aliskiren)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1258                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  O   UNK     0      13.750  -6.545   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.751  -2.695   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081   1.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   0.385   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.086  -7.315   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.748   6.545   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.416  -2.695   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      19.085  -5.005   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      24.419  -5.005   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.748  -4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.416  -4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.750  -5.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.083  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.417  -5.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.748  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.417  -6.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415  -6.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.751  -4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.083  -7.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.751  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.418  -4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.752  -5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415  -0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.081  -2.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.982  -6.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.522  -3.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.748  -0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.086  -5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.415   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.080  -0.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.082   7.315   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   21                                                            
CONECT    3   29   35                                                       
CONECT    4   33   37                                                       
CONECT    5   34                                                            
CONECT    6   38   39                                                       
CONECT    7   12                                                            
CONECT    8   21   25                                                       
CONECT    9   34                                                            
CONECT   10   11   14   17                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    1   12   15                                                  
CONECT   14   10   19   20                                                  
CONECT   15   13   16                                                       
CONECT   16   15   18   21                                                  
CONECT   17   10   22                                                       
CONECT   18   16   23   24                                                  
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21    2    8   16                                                  
CONECT   22   17   27   28                                                  
CONECT   23   18                                                            
CONECT   24   18                                                            
CONECT   25    8   26                                                       
CONECT   26   25   31   32   34                                             
CONECT   27   22   29                                                       
CONECT   28   22   30                                                       
CONECT   29    3   27   33                                                  
CONECT   30   28   33                                                       
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33    4   29   30                                                  
CONECT   34    5    9   26                                                  
CONECT   35    3   36                                                       
CONECT   36   35   38                                                       
CONECT   37    4                                                            
CONECT   38    6   36                                                       
CONECT   39    6                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END
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3D PDB for HMDB0015387 (Aliskiren)

COMPND    HMDB0015387
HETATM    1  C1  UNL     1       8.964   3.319  -1.011  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.653   2.257  -1.811  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.192   1.048  -1.499  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.759   0.611  -0.128  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.241   0.517  -0.066  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.928   0.089   1.222  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.672  -0.115   1.757  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.517   0.106   1.051  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.243  -0.093   1.576  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.034   0.185   0.819  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.400  -0.883   0.021  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.165  -0.336  -0.677  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.884   0.192   0.250  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.406  -0.779   1.180  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.988   0.833  -0.570  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.517   1.764  -1.482  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.754  -0.229  -1.379  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.814   0.539  -2.153  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.702   1.218  -1.212  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.572   2.503  -1.047  1.00  0.00           O  
HETATM   21  N2  UNL     1      -5.716   0.638  -0.427  1.00  0.00           N  
HETATM   22  C16 UNL     1      -6.514   1.428   0.483  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.538   0.607   1.200  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.298   1.530   2.138  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.898  -0.471   2.043  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.518   0.038   0.222  1.00  0.00           C  
HETATM   27  N3  UNL     1      -9.269   0.906  -0.590  1.00  0.00           N  
HETATM   28  O5  UNL     1      -8.666  -1.188   0.127  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.423  -0.333  -3.177  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.494   0.438  -3.943  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.914  -1.642  -2.685  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.236  -1.705  -0.869  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.317  -2.530  -0.256  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.451  -2.554  -1.846  1.00  0.00           C  
HETATM   35  C27 UNL     1       3.214  -0.545   2.902  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.372  -0.765   3.605  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.617  -0.561   3.064  1.00  0.00           C  
HETATM   38  O6  UNL     1       6.793  -0.791   3.796  1.00  0.00           O  
HETATM   39  C30 UNL     1       6.720  -1.246   5.137  1.00  0.00           C  
HETATM   40  H1  UNL     1       8.425   4.210  -1.462  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.046   3.576  -0.979  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.650   3.214   0.063  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.939   0.290  -2.274  1.00  0.00           H  
HETATM   44  H5  UNL     1      10.319   1.160  -1.468  1.00  0.00           H  
HETATM   45  H6  UNL     1       9.124  -0.417   0.098  1.00  0.00           H  
HETATM   46  H7  UNL     1       9.142   1.351   0.602  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.832  -0.110  -0.864  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.838   1.540  -0.210  1.00  0.00           H  
HETATM   49  H10 UNL     1       4.540   0.460   0.008  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.305   0.631   1.578  1.00  0.00           H  
HETATM   51  H12 UNL     1       2.238   1.074   0.154  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.955  -1.610   0.785  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.233  -1.053  -1.418  1.00  0.00           H  
HETATM   54  H15 UNL     1       0.528   0.529  -1.285  1.00  0.00           H  
HETATM   55  H16 UNL     1      -0.497   1.037   0.890  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.958  -0.692   2.119  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.219  -1.763   0.871  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.726   1.368   0.078  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.085   1.340  -2.280  1.00  0.00           H  
HETATM   60  H21 UNL     1      -2.102  -0.717  -2.110  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.252  -0.907  -0.657  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.208   1.328  -2.740  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.919  -0.372  -0.485  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.001   2.259  -0.076  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.845   1.914   1.235  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.694   2.371   1.570  1.00  0.00           H  
HETATM   67  H28 UNL     1      -9.056   0.985   2.700  1.00  0.00           H  
HETATM   68  H29 UNL     1      -7.548   1.920   2.859  1.00  0.00           H  
HETATM   69  H30 UNL     1      -5.956  -0.092   2.441  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.658  -1.354   1.395  1.00  0.00           H  
HETATM   71  H32 UNL     1      -7.649  -0.743   2.820  1.00  0.00           H  
HETATM   72  H33 UNL     1      -8.724   1.534  -1.252  1.00  0.00           H  
HETATM   73  H34 UNL     1     -10.301   0.999  -0.612  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.602  -0.566  -3.937  1.00  0.00           H  
HETATM   75  H36 UNL     1      -5.642   1.414  -3.448  1.00  0.00           H  
HETATM   76  H37 UNL     1      -6.466  -0.113  -3.860  1.00  0.00           H  
HETATM   77  H38 UNL     1      -5.204   0.555  -5.023  1.00  0.00           H  
HETATM   78  H39 UNL     1      -4.496  -2.505  -3.306  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.021  -1.753  -2.755  1.00  0.00           H  
HETATM   80  H41 UNL     1      -4.586  -1.890  -1.663  1.00  0.00           H  
HETATM   81  H42 UNL     1       2.781  -0.969  -1.550  1.00  0.00           H  
HETATM   82  H43 UNL     1       3.249  -3.612  -0.600  1.00  0.00           H  
HETATM   83  H44 UNL     1       4.351  -2.242  -0.556  1.00  0.00           H  
HETATM   84  H45 UNL     1       3.268  -2.479   0.844  1.00  0.00           H  
HETATM   85  H46 UNL     1       1.069  -1.953  -2.700  1.00  0.00           H  
HETATM   86  H47 UNL     1       0.697  -3.179  -1.372  1.00  0.00           H  
HETATM   87  H48 UNL     1       2.206  -3.248  -2.314  1.00  0.00           H  
HETATM   88  H49 UNL     1       2.223  -0.713   3.349  1.00  0.00           H  
HETATM   89  H50 UNL     1       4.324  -1.116   4.630  1.00  0.00           H  
HETATM   90  H51 UNL     1       7.734  -1.542   5.476  1.00  0.00           H  
HETATM   91  H52 UNL     1       6.025  -2.136   5.119  1.00  0.00           H  
HETATM   92  H53 UNL     1       6.237  -0.508   5.810  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7
CONECT    7    8    8   37
CONECT    8    9   49
CONECT    9   10   35   35
CONECT   10   11   50   51
CONECT   11   12   32   52
CONECT   12   13   53   54
CONECT   13   14   15   55
CONECT   14   56   57
CONECT   15   16   17   58
CONECT   16   59
CONECT   17   18   60   61
CONECT   18   19   29   62
CONECT   19   20   20   21
CONECT   21   22   63
CONECT   22   23   64   65
CONECT   23   24   25   26
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   27   28   28
CONECT   27   72   73
CONECT   29   30   31   74
CONECT   30   75   76   77
CONECT   31   78   79   80
CONECT   32   33   34   81
CONECT   33   82   83   84
CONECT   34   85   86   87
CONECT   35   36   88
CONECT   36   37   37   89
CONECT   37   38
CONECT   38   39
CONECT   39   90   91   92
END
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SMILES for HMDB0015387 (Aliskiren)

COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
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INCHI for HMDB0015387 (Aliskiren)

InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SPP 100ChEBI
RasilezKegg
2(S),4(S),5(S),7(S)-N-(2-Carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-(4-methoxy-3-(3-methoxypropoxy)phenyl)octanamid hemifumarateHMDB
TekturnaHMDB
Chemical FormulaC30H53N3O6
Average Molecular Weight551.7583
Monoisotopic Molecular Weight551.393436443
IUPAC Name(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
Traditional Namealiskiren
CAS Registry Number173334-57-1
SMILES
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
InChI Identifier
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
InChI KeyUXOWGYHJODZGMF-QORCZRPOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDelta amino acids and derivatives
Alternative Parents
Substituents
  • Delta amino acid or derivatives
  • Phenylbutylamine
  • Beta amino acid or derivatives
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Aralkylamine
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Carboxamide group
  • 1,2-aminoalcohol
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0021 g/LNot Available
LogP3.3Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available226.264http://allccs.zhulab.cn/database/detail?ID=AllCCS00001293
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP3.87ALOGPS
logP3.12ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area146.13 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity154.32 m³·mol⁻¹ChemAxon
Polarizability64.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+230.05131661259
DarkChem[M-H]-225.19731661259
DeepCCS[M+H]+238.56630932474
DeepCCS[M-H]-236.74130932474
DeepCCS[M-2H]-269.98330932474
DeepCCS[M+Na]+244.17230932474
AllCCS[M+H]+236.432859911
AllCCS[M+H-H2O]+235.132859911
AllCCS[M+NH4]+237.532859911
AllCCS[M+Na]+237.832859911
AllCCS[M-H]-228.632859911
AllCCS[M+Na-2H]-232.632859911
AllCCS[M+HCOO]-237.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AliskirenCOCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C14556.4Standard polar33892256
AliskirenCOCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C13679.0Standard non polar33892256
AliskirenCOCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C14057.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aliskiren,1TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3922.9Semi standard non polar33892256
Aliskiren,1TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)=CC=C1OC4030.6Semi standard non polar33892256
Aliskiren,1TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3932.6Semi standard non polar33892256
Aliskiren,1TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3907.3Semi standard non polar33892256
Aliskiren,2TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3879.5Semi standard non polar33892256
Aliskiren,2TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3628.6Standard non polar33892256
Aliskiren,2TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC5546.4Standard polar33892256
Aliskiren,2TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3841.1Semi standard non polar33892256
Aliskiren,2TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3623.3Standard non polar33892256
Aliskiren,2TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC5132.6Standard polar33892256
Aliskiren,2TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3840.8Semi standard non polar33892256
Aliskiren,2TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3625.4Standard non polar33892256
Aliskiren,2TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC5897.1Standard polar33892256
Aliskiren,2TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3947.4Semi standard non polar33892256
Aliskiren,2TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3709.7Standard non polar33892256
Aliskiren,2TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC4874.3Standard polar33892256
Aliskiren,2TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4050.4Semi standard non polar33892256
Aliskiren,2TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3740.2Standard non polar33892256
Aliskiren,2TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC5600.4Standard polar33892256
Aliskiren,2TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3900.5Semi standard non polar33892256
Aliskiren,2TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3721.8Standard non polar33892256
Aliskiren,2TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC5525.5Standard polar33892256
Aliskiren,2TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3833.8Semi standard non polar33892256
Aliskiren,2TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3701.5Standard non polar33892256
Aliskiren,2TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC5237.8Standard polar33892256
Aliskiren,2TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC4000.7Semi standard non polar33892256
Aliskiren,2TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3746.0Standard non polar33892256
Aliskiren,2TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC5254.1Standard polar33892256
Aliskiren,3TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3864.4Semi standard non polar33892256
Aliskiren,3TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3727.9Standard non polar33892256
Aliskiren,3TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC4565.8Standard polar33892256
Aliskiren,3TMS,isomer #10COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3934.9Semi standard non polar33892256
Aliskiren,3TMS,isomer #10COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3839.9Standard non polar33892256
Aliskiren,3TMS,isomer #10COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC5035.5Standard polar33892256
Aliskiren,3TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4028.0Semi standard non polar33892256
Aliskiren,3TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3728.8Standard non polar33892256
Aliskiren,3TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC5396.8Standard polar33892256
Aliskiren,3TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3831.1Semi standard non polar33892256
Aliskiren,3TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3724.1Standard non polar33892256
Aliskiren,3TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC5318.8Standard polar33892256
Aliskiren,3TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3803.2Semi standard non polar33892256
Aliskiren,3TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3703.9Standard non polar33892256
Aliskiren,3TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC4910.2Standard polar33892256
Aliskiren,3TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3944.5Semi standard non polar33892256
Aliskiren,3TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3739.8Standard non polar33892256
Aliskiren,3TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC4909.5Standard polar33892256
Aliskiren,3TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3986.8Semi standard non polar33892256
Aliskiren,3TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3800.1Standard non polar33892256
Aliskiren,3TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4677.9Standard polar33892256
Aliskiren,3TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3875.3Semi standard non polar33892256
Aliskiren,3TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3787.4Standard non polar33892256
Aliskiren,3TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC4633.6Standard polar33892256
Aliskiren,3TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC4014.7Semi standard non polar33892256
Aliskiren,3TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3828.2Standard non polar33892256
Aliskiren,3TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC4625.9Standard polar33892256
Aliskiren,3TMS,isomer #9COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3968.6Semi standard non polar33892256
Aliskiren,3TMS,isomer #9COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3830.7Standard non polar33892256
Aliskiren,3TMS,isomer #9COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC5371.5Standard polar33892256
Aliskiren,4TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4006.4Semi standard non polar33892256
Aliskiren,4TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3810.3Standard non polar33892256
Aliskiren,4TMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4391.6Standard polar33892256
Aliskiren,4TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3831.3Semi standard non polar33892256
Aliskiren,4TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3809.1Standard non polar33892256
Aliskiren,4TMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC4332.6Standard polar33892256
Aliskiren,4TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3964.7Semi standard non polar33892256
Aliskiren,4TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3844.7Standard non polar33892256
Aliskiren,4TMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC4314.2Standard polar33892256
Aliskiren,4TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4009.1Semi standard non polar33892256
Aliskiren,4TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3820.6Standard non polar33892256
Aliskiren,4TMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC5178.4Standard polar33892256
Aliskiren,4TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3924.1Semi standard non polar33892256
Aliskiren,4TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC3832.7Standard non polar33892256
Aliskiren,4TMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C(C)C)=CC=C1OC4708.6Standard polar33892256
Aliskiren,4TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3973.6Semi standard non polar33892256
Aliskiren,4TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3885.2Standard non polar33892256
Aliskiren,4TMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4454.1Standard polar33892256
Aliskiren,4TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4122.1Semi standard non polar33892256
Aliskiren,4TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC3924.7Standard non polar33892256
Aliskiren,4TMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)=CC=C1OC4433.9Standard polar33892256
Aliskiren,4TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3962.9Semi standard non polar33892256
Aliskiren,4TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC3921.6Standard non polar33892256
Aliskiren,4TMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(C)C)=CC=C1OC4396.1Standard polar33892256
Aliskiren,1TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4159.1Semi standard non polar33892256
Aliskiren,1TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)=CC=C1OC4260.6Semi standard non polar33892256
Aliskiren,1TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4176.1Semi standard non polar33892256
Aliskiren,1TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4167.5Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4323.5Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC3953.8Standard non polar33892256
Aliskiren,2TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5522.2Standard polar33892256
Aliskiren,2TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4300.8Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC3936.9Standard non polar33892256
Aliskiren,2TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5130.5Standard polar33892256
Aliskiren,2TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4336.7Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC3957.4Standard non polar33892256
Aliskiren,2TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5857.9Standard polar33892256
Aliskiren,2TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4404.2Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4008.1Standard non polar33892256
Aliskiren,2TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4922.2Standard polar33892256
Aliskiren,2TBDMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4525.8Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4027.0Standard non polar33892256
Aliskiren,2TBDMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5552.3Standard polar33892256
Aliskiren,2TBDMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4393.2Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4037.4Standard non polar33892256
Aliskiren,2TBDMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC5527.9Standard polar33892256
Aliskiren,2TBDMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4318.5Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4009.5Standard non polar33892256
Aliskiren,2TBDMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC5241.8Standard polar33892256
Aliskiren,2TBDMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4462.6Semi standard non polar33892256
Aliskiren,2TBDMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4026.6Standard non polar33892256
Aliskiren,2TBDMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC5221.9Standard polar33892256
Aliskiren,3TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4470.4Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4166.5Standard non polar33892256
Aliskiren,3TBDMS,isomer #1COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4704.3Standard polar33892256
Aliskiren,3TBDMS,isomer #10COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(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)C(C)C)C(C)C)=CC=C1OC4606.5Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #10COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(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)C(C)C)C(C)C)=CC=C1OC4264.0Standard non polar33892256
Aliskiren,3TBDMS,isomer #10COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N(CC(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)C(C)C)C(C)C)=CC=C1OC5066.8Standard polar33892256
Aliskiren,3TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4712.4Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4163.6Standard non polar33892256
Aliskiren,3TBDMS,isomer #2COCCCOC1=CC(C[C@@H](C[C@@H]([C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5372.0Standard polar33892256
Aliskiren,3TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4512.9Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4180.8Standard non polar33892256
Aliskiren,3TBDMS,isomer #3COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5338.9Standard polar33892256
Aliskiren,3TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4480.5Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4149.2Standard non polar33892256
Aliskiren,3TBDMS,isomer #4COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4980.9Standard polar33892256
Aliskiren,3TBDMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4611.0Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4164.4Standard non polar33892256
Aliskiren,3TBDMS,isomer #5COCCCOC1=CC(C[C@@H](C[C@H](N)[C@H](C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4943.3Standard polar33892256
Aliskiren,3TBDMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4692.7Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4228.0Standard non polar33892256
Aliskiren,3TBDMS,isomer #6COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4770.0Standard polar33892256
Aliskiren,3TBDMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4530.2Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4231.9Standard non polar33892256
Aliskiren,3TBDMS,isomer #7COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4775.7Standard polar33892256
Aliskiren,3TBDMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4701.2Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4250.8Standard non polar33892256
Aliskiren,3TBDMS,isomer #8COCCCOC1=CC(C[C@@H](C[C@H](N[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)=CC=C1OC4729.3Standard polar33892256
Aliskiren,3TBDMS,isomer #9COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4691.2Semi standard non polar33892256
Aliskiren,3TBDMS,isomer #9COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC4257.7Standard non polar33892256
Aliskiren,3TBDMS,isomer #9COCCCOC1=CC(C[C@@H](C[C@@H]([C@@H](O)C[C@H](C(=O)N(CC(C)(C)C(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)=CC=C1OC5383.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (Non-derivatized) - 70eV, Positivesplash10-001c-6393230000-97b551a81f81203eb5902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-7469235000-e2f24f487b627d9369582017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS ("Aliskiren,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aliskiren GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOFsplash10-0uxr-0700090000-7a3148e765b056fbdbb22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOFsplash10-014i-3901100000-cb596bd3c4d4c9e1c01f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOFsplash10-00kr-7911000000-f660df43e70edac0517a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOFsplash10-0079-5910000000-d3e40bdba155982e7e432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOFsplash10-00dr-3900000000-8bce7f74c2390532741c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , negative-QTOFsplash10-00di-3900000000-12d8e1ded46f53c837642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOFsplash10-0019-0000950000-e45c32fa4cac956689932017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOFsplash10-0v4i-4920100000-82dc644fa438b541d3942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOFsplash10-0fk9-9810000000-c1c9bdda4686e3e603b12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOFsplash10-0udi-3900000000-f5052afca313a2f0c68b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOFsplash10-0f9f-7900000000-12cc981f01c6cad986b82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren LC-ESI-QFT , positive-QTOFsplash10-0006-9300000000-a3026b636a234fc9ae1f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren 30V, Negative-QTOFsplash10-014i-3901100000-c2124c275ccd15a805702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren 45V, Negative-QTOFsplash10-00kr-7911000000-c220003a0ea5dad038252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren 30V, Positive-QTOFsplash10-0v4i-4920100000-82dc644fa438b541d3942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren 15V, Positive-QTOFsplash10-0019-0000950000-e45c32fa4cac956689932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren 45V, Positive-QTOFsplash10-0fk9-9810000000-c1c9bdda4686e3e603b12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aliskiren 15V, Negative-QTOFsplash10-0uxr-0700090000-8bc5ad295a956b9a03d72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 10V, Positive-QTOFsplash10-0v59-0100190000-edccaa882cf6d14945832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 20V, Positive-QTOFsplash10-06du-5222980000-ca6eae1e516509273ed52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 40V, Positive-QTOFsplash10-00di-9113000000-f31f900357cbcf26757a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 10V, Negative-QTOFsplash10-0udi-1000390000-f458496a198165e95ae52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 20V, Negative-QTOFsplash10-0ikc-8262960000-b870004b843afb1005522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 40V, Negative-QTOFsplash10-0096-9465700000-39d6ecfc74ef81c49d7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aliskiren 10V, Positive-QTOFsplash10-0v7i-1560390000-ff75398ffd268dba9afe2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01258 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01258 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09026
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4591452
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAliskiren
METLIN IDNot Available
PubChem Compound5493444
PDB IDC41
ChEBI ID601027
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 References
  1. Vaidyanathan S, Jarugula V, Dieterich HA, Howard D, Dole WP: Clinical pharmacokinetics and pharmacodynamics of aliskiren. Clin Pharmacokinet. 2008;47(8):515-31. [PubMed:18611061 ]
  2. Gradman AH, Schmieder RE, Lins RL, Nussberger J, Chiang Y, Bedigian MP: Aliskiren, a novel orally effective renin inhibitor, provides dose-dependent antihypertensive efficacy and placebo-like tolerability in hypertensive patients. Circulation. 2005 Mar 1;111(8):1012-8. Epub 2005 Feb 21. [PubMed:15723979 ]
  3. Staessen JA, Li Y, Richart T: Oral renin inhibitors. Lancet. 2006 Oct 21;368(9545):1449-56. [PubMed:17055947 ]

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. Vaidyanathan S, Jarugula V, Dieterich HA, Howard D, Dole WP: Clinical pharmacokinetics and pharmacodynamics of aliskiren. Clin Pharmacokinet. 2008;47(8):515-31. [PubMed:18611061 ]
Enzyme Details
2. Renin
General function:
Involved in aspartic-type endopeptidase activity
Specific function:
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney
Gene Name:
REN
Uniprot ID:
P00797
Molecular weight:
45057.1
References
  1. Nussberger J, Wuerzner G, Jensen C, Brunner HR: Angiotensin II suppression in humans by the orally active renin inhibitor Aliskiren (SPP100): comparison with enalapril. Hypertension. 2002 Jan;39(1):E1-8. [PubMed:11799102 ]
  2. Wood JM, Maibaum J, Rahuel J, Grutter MG, Cohen NC, Rasetti V, Ruger H, Goschke R, Stutz S, Fuhrer W, Schilling W, Rigollier P, Yamaguchi Y, Cumin F, Baum HP, Schnell CR, Herold P, Mah R, Jensen C, O'Brien E, Stanton A, Bedigian MP: Structure-based design of aliskiren, a novel orally effective renin inhibitor. Biochem Biophys Res Commun. 2003 Sep 5;308(4):698-705. [PubMed:12927775 ]
  3. Menard J, Guyene TT, Peyrard S, Azizi M: Conformational changes in prorenin during renin inhibition in vitro and in vivo. J Hypertens. 2006 Mar;24(3):529-34. [PubMed:16467656 ]
  4. Azizi M, Webb R, Nussberger J, Hollenberg NK: Renin inhibition with aliskiren: where are we now, and where are we going? J Hypertens. 2006 Feb;24(2):243-56. [PubMed:16508564 ]
  5. Gradman AH, Vivas Y: New drugs for hypertension: what do they offer? Curr Hypertens Rep. 2006 Oct;8(5):425-32. [PubMed:16965731 ]
  6. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]