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Showing metabocard for Enalkiren (HMDB0251784)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:23:57 UTC
Update Date2021-09-26 23:04:01 UTC
HMDB IDHMDB0251784
Secondary Accession NumbersNone
Metabolite Identification
Common NameEnalkiren
DescriptionEnalkiren belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a small amount of articles have been published on Enalkiren. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enalkiren is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enalkiren is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251784 (Enalkiren)


  Mrv1652309112111242D          

 47 49  0  0  0  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0251784 (Enalkiren)

HMDB0251784
     RDKit          3D
Enalkiren
103105  0  0  0  0  0  0  0  0999 V2000
   -3.7354    7.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45101  1  0
 46102  1  0
 47103  1  0
M  END
Download

3D SDF for HMDB0251784 (Enalkiren)


  Mrv1652309112111242D          

 47 49  0  0  0  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -6.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -5.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -8.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 24  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 42 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251784

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)

> <INCHI_KEY>
KQXVERRYBYGQJZ-UHFFFAOYSA-N

> <FORMULA>
C35H56N6O6

> <MOLECULAR_WEIGHT>
656.869

> <EXACT_MASS>
656.426133547

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.34747800893254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7491089343333306

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.53029623295437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.032070538056276

> <JCHEM_PKA_STRONGEST_BASIC>
9.579912115984543

> <JCHEM_POLAR_SURFACE_AREA>
191.69

> <JCHEM_REFRACTIVITY>
180.15780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251784 (Enalkiren)

HMDB0251784
     RDKit          3D
Enalkiren
103105  0  0  0  0  0  0  0  0999 V2000
   -3.7354    7.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    5.9594    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    4.6311    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.7419    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    2.4122    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.9559   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    0.5577   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.4064   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -1.7103   -0.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -2.7184    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.5673    1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -4.0134   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -4.9294    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -4.3389    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -6.2156   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -5.2263    1.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0562    0.9952   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.0312   -2.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    3.4294   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.4335   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    5.6336   -2.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    5.4029   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1320    0.8929   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    1.5365    0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7218   -1.2955    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6544    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5198   -2.2449    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3066    1.5968   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.1744   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579   -1.0646   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    0.8853   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279    0.2491   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    1.0665   -3.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   -1.1952   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    2.8811   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0343   -3.0626    3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2787   -1.0336    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9079    0.8158   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    1.9455   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.3115   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    2.1153   -3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.7769   -4.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827    0.8846   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -1.3717   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217   -1.4608   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -1.7974   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    2.5495   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274    4.8833   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 30 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
  6 46  1  0
 46 47  2  0
 47  3  1  0
 26 22  1  0
 37 32  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
M  END
Download

PDB for HMDB0251784 (Enalkiren)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.596 -12.176   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.566 -11.032   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.336  -9.698   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.842 -10.018   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.672 -13.860   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.545 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.465 -10.010   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      20.005  -8.470   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.763 -15.876   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   18   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46    6                                                            
CONECT   47    5                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END
Download

3D PDB for HMDB0251784 (Enalkiren)

COMPND    HMDB0251784
HETATM    1  C1  UNL     1      -3.735   7.001   0.108  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.290   5.959   0.858  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.336   4.631   0.487  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.933   3.742   1.353  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.000   2.412   1.009  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.476   1.956  -0.192  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.606   0.558  -0.615  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.542  -0.406  -0.162  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.980  -1.710  -0.728  1.00  0.00           N  
HETATM   10  C8  UNL     1      -4.512  -2.718   0.077  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.648  -2.567   1.303  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.933  -4.013  -0.531  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.652  -4.929   0.403  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.922  -4.339   0.937  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.013  -6.216  -0.358  1.00  0.00           C  
HETATM   16  N2  UNL     1      -4.804  -5.226   1.555  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.200  -0.128  -0.674  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.754  -1.020  -1.513  1.00  0.00           O  
HETATM   19  N3  UNL     1      -1.328   0.948  -0.395  1.00  0.00           N  
HETATM   20  C14 UNL     1      -0.056   0.995  -1.039  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.130   2.031  -2.084  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.009   3.429  -1.714  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.167   4.433  -2.684  1.00  0.00           C  
HETATM   24  N4  UNL     1       0.012   5.634  -2.103  1.00  0.00           N  
HETATM   25  C18 UNL     1      -0.255   5.403  -0.801  1.00  0.00           C  
HETATM   26  N5  UNL     1      -0.265   4.079  -0.584  1.00  0.00           N  
HETATM   27  C19 UNL     1       1.132   0.893  -0.114  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.013   1.536   0.967  1.00  0.00           O  
HETATM   29  N6  UNL     1       2.260   0.143  -0.460  1.00  0.00           N  
HETATM   30  C20 UNL     1       3.494  -0.057   0.225  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.722  -1.295   0.976  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.859  -1.654   2.106  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.813  -0.645   3.232  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.150  -1.275   4.427  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.765  -2.704   4.279  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.043  -3.060   3.032  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.520  -2.245   1.817  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.564   0.237  -0.835  1.00  0.00           C  
HETATM   39  O5  UNL     1       4.307   1.597  -1.172  1.00  0.00           O  
HETATM   40  C29 UNL     1       5.970   0.174  -0.359  1.00  0.00           C  
HETATM   41  O6  UNL     1       6.458  -1.065  -0.042  1.00  0.00           O  
HETATM   42  C30 UNL     1       6.830   0.885  -1.396  1.00  0.00           C  
HETATM   43  C31 UNL     1       6.728   0.249  -2.747  1.00  0.00           C  
HETATM   44  C32 UNL     1       7.632   1.067  -3.680  1.00  0.00           C  
HETATM   45  C33 UNL     1       7.139  -1.195  -2.708  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.884   2.881  -1.029  1.00  0.00           C  
HETATM   47  C35 UNL     1      -3.815   4.198  -0.695  1.00  0.00           C  
HETATM   48  H1  UNL     1      -3.811   7.939   0.727  1.00  0.00           H  
HETATM   49  H2  UNL     1      -4.323   7.224  -0.821  1.00  0.00           H  
HETATM   50  H3  UNL     1      -2.669   6.880  -0.138  1.00  0.00           H  
HETATM   51  H4  UNL     1      -5.359   4.057   2.303  1.00  0.00           H  
HETATM   52  H5  UNL     1      -5.458   1.672   1.656  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.779   0.483  -1.722  1.00  0.00           H  
HETATM   54  H7  UNL     1      -5.584   0.189  -0.176  1.00  0.00           H  
HETATM   55  H8  UNL     1      -3.561  -0.426   0.925  1.00  0.00           H  
HETATM   56  H9  UNL     1      -3.872  -1.832  -1.751  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.040  -4.526  -0.972  1.00  0.00           H  
HETATM   58  H11 UNL     1      -5.581  -3.766  -1.401  1.00  0.00           H  
HETATM   59  H12 UNL     1      -7.692  -5.140   0.977  1.00  0.00           H  
HETATM   60  H13 UNL     1      -7.317  -3.533   0.303  1.00  0.00           H  
HETATM   61  H14 UNL     1      -6.762  -3.960   1.992  1.00  0.00           H  
HETATM   62  H15 UNL     1      -6.233  -7.031   0.344  1.00  0.00           H  
HETATM   63  H16 UNL     1      -5.081  -6.471  -0.936  1.00  0.00           H  
HETATM   64  H17 UNL     1      -6.870  -6.066  -1.014  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.856  -4.829   1.402  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.195  -4.728   2.374  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.665   1.654   0.286  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.022   0.006  -1.622  1.00  0.00           H  
HETATM   69  H22 UNL     1       1.102   1.805  -2.597  1.00  0.00           H  
HETATM   70  H23 UNL     1      -0.642   1.805  -2.883  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.388   4.326  -3.735  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.418   6.203  -0.090  1.00  0.00           H  
HETATM   73  H26 UNL     1      -0.450   3.650   0.335  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.186  -0.367  -1.404  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.604   0.790   0.973  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.810  -2.216   0.321  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.793  -1.216   1.386  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.405  -2.547   2.640  1.00  0.00           H  
HETATM   79  H32 UNL     1       3.889  -0.465   3.529  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.298   0.286   2.994  1.00  0.00           H  
HETATM   81  H34 UNL     1       1.204  -0.692   4.638  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.783  -1.099   5.342  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.715  -3.307   4.391  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.103  -3.021   5.141  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.363  -4.116   2.776  1.00  0.00           H  
HETATM   86  H39 UNL     1      -0.034  -3.063   3.142  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.501  -2.863   0.921  1.00  0.00           H  
HETATM   88  H41 UNL     1       0.788  -1.400   1.690  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.387  -0.403  -1.729  1.00  0.00           H  
HETATM   90  H43 UNL     1       4.505   2.088  -0.339  1.00  0.00           H  
HETATM   91  H44 UNL     1       6.070   0.803   0.566  1.00  0.00           H  
HETATM   92  H45 UNL     1       7.279  -1.034   0.524  1.00  0.00           H  
HETATM   93  H46 UNL     1       7.908   0.816  -1.080  1.00  0.00           H  
HETATM   94  H47 UNL     1       6.566   1.946  -1.406  1.00  0.00           H  
HETATM   95  H48 UNL     1       5.721   0.312  -3.188  1.00  0.00           H  
HETATM   96  H49 UNL     1       7.330   2.115  -3.549  1.00  0.00           H  
HETATM   97  H50 UNL     1       7.326   0.777  -4.719  1.00  0.00           H  
HETATM   98  H51 UNL     1       8.683   0.885  -3.471  1.00  0.00           H  
HETATM   99  H52 UNL     1       7.852  -1.372  -1.897  1.00  0.00           H  
HETATM  100  H53 UNL     1       7.522  -1.461  -3.726  1.00  0.00           H  
HETATM  101  H54 UNL     1       6.192  -1.797  -2.600  1.00  0.00           H  
HETATM  102  H55 UNL     1      -3.469   2.550  -1.966  1.00  0.00           H  
HETATM  103  H56 UNL     1      -3.327   4.883  -1.407  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   51
CONECT    5    6    6   52
CONECT    6    7   46
CONECT    7    8   53   54
CONECT    8    9   17   55
CONECT    9   10   56
CONECT   10   11   11   12
CONECT   12   13   57   58
CONECT   13   14   15   16
CONECT   14   59   60   61
CONECT   15   62   63   64
CONECT   16   65   66
CONECT   17   18   18   19
CONECT   19   20   67
CONECT   20   21   27   68
CONECT   21   22   69   70
CONECT   22   23   23   26
CONECT   23   24   71
CONECT   24   25   25
CONECT   25   26   72
CONECT   26   73
CONECT   27   28   28   29
CONECT   29   30   74
CONECT   30   31   38   75
CONECT   31   32   76   77
CONECT   32   33   37   78
CONECT   33   34   79   80
CONECT   34   35   81   82
CONECT   35   36   83   84
CONECT   36   37   85   86
CONECT   37   87   88
CONECT   38   39   40   89
CONECT   39   90
CONECT   40   41   42   91
CONECT   41   92
CONECT   42   43   93   94
CONECT   43   44   45   95
CONECT   44   96   97   98
CONECT   45   99  100  101
CONECT   46   47   47  102
CONECT   47  103
END
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SMILES for HMDB0251784 (Enalkiren)

COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1
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INCHI for HMDB0251784 (Enalkiren)

InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanimidateHMDB
Chemical FormulaC35H56N6O6
Average Molecular Weight656.869
Monoisotopic Molecular Weight656.426133547
IUPAC Name3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
Traditional Name3-amino-N-[1-({1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C1
InChI Identifier
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)
InChI KeyKQXVERRYBYGQJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Alpha-dipeptide
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Amino acid or derivatives
  • 1,2-diol
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.47ALOGPS
logP1.75ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.03ChemAxon
pKa (Strongest Basic)9.58ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area191.69 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity180.16 m³·mol⁻¹ChemAxon
Polarizability72.35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+249.86730932474
DeepCCS[M-H]-247.89930932474
DeepCCS[M-2H]-281.13930932474
DeepCCS[M+Na]+255.68130932474
AllCCS[M+H]+255.332859911
AllCCS[M+H-H2O]+254.632859911
AllCCS[M+NH4]+255.832859911
AllCCS[M+Na]+256.032859911
AllCCS[M-H]-232.432859911
AllCCS[M+Na-2H]-236.732859911
AllCCS[M+HCOO]-241.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.4448 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.45 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2407.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid143.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid213.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid460.2 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 Acid500.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)695.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1083.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid581.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1390.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid385.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate177.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EnalkirenCOC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C14627.1Standard polar33892256
EnalkirenCOC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C13393.3Standard non polar33892256
EnalkirenCOC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C14989.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Enalkiren,3TMS,isomer #1COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C14988.3Semi standard non polar33892256
Enalkiren,3TMS,isomer #1COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C14390.7Standard non polar33892256
Enalkiren,3TMS,isomer #1COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C16365.8Standard polar33892256
Enalkiren,3TMS,isomer #10COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14996.3Semi standard non polar33892256
Enalkiren,3TMS,isomer #10COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14429.8Standard non polar33892256
Enalkiren,3TMS,isomer #10COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C16426.8Standard polar33892256
Enalkiren,3TMS,isomer #11COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14773.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #11COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14458.3Standard non polar33892256
Enalkiren,3TMS,isomer #11COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16865.2Standard polar33892256
Enalkiren,3TMS,isomer #12COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14943.0Semi standard non polar33892256
Enalkiren,3TMS,isomer #12COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14507.9Standard non polar33892256
Enalkiren,3TMS,isomer #12COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16911.5Standard polar33892256
Enalkiren,3TMS,isomer #13COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14767.8Semi standard non polar33892256
Enalkiren,3TMS,isomer #13COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14411.7Standard non polar33892256
Enalkiren,3TMS,isomer #13COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16881.2Standard polar33892256
Enalkiren,3TMS,isomer #14COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14953.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #14COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14522.2Standard non polar33892256
Enalkiren,3TMS,isomer #14COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C16860.7Standard polar33892256
Enalkiren,3TMS,isomer #15COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14773.4Semi standard non polar33892256
Enalkiren,3TMS,isomer #15COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14415.4Standard non polar33892256
Enalkiren,3TMS,isomer #15COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C16834.8Standard polar33892256
Enalkiren,3TMS,isomer #16COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14962.9Semi standard non polar33892256
Enalkiren,3TMS,isomer #16COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14458.8Standard non polar33892256
Enalkiren,3TMS,isomer #16COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C16882.0Standard polar33892256
Enalkiren,3TMS,isomer #17COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C15003.4Semi standard non polar33892256
Enalkiren,3TMS,isomer #17COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14472.5Standard non polar33892256
Enalkiren,3TMS,isomer #17COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C16481.9Standard polar33892256
Enalkiren,3TMS,isomer #18COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C15102.9Semi standard non polar33892256
Enalkiren,3TMS,isomer #18COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C14539.7Standard non polar33892256
Enalkiren,3TMS,isomer #18COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C16584.1Standard polar33892256
Enalkiren,3TMS,isomer #19COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14983.4Semi standard non polar33892256
Enalkiren,3TMS,isomer #19COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14478.3Standard non polar33892256
Enalkiren,3TMS,isomer #19COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C16434.9Standard polar33892256
Enalkiren,3TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14751.9Semi standard non polar33892256
Enalkiren,3TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14371.6Standard non polar33892256
Enalkiren,3TMS,isomer #2COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16867.7Standard polar33892256
Enalkiren,3TMS,isomer #20COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C15207.3Semi standard non polar33892256
Enalkiren,3TMS,isomer #20COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C14518.4Standard non polar33892256
Enalkiren,3TMS,isomer #20COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)C=C16529.7Standard polar33892256
Enalkiren,3TMS,isomer #21COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14983.3Semi standard non polar33892256
Enalkiren,3TMS,isomer #21COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14439.0Standard non polar33892256
Enalkiren,3TMS,isomer #21COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C16448.4Standard polar33892256
Enalkiren,3TMS,isomer #22COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14768.6Semi standard non polar33892256
Enalkiren,3TMS,isomer #22COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14457.6Standard non polar33892256
Enalkiren,3TMS,isomer #22COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16888.3Standard polar33892256
Enalkiren,3TMS,isomer #23COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14951.4Semi standard non polar33892256
Enalkiren,3TMS,isomer #23COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14506.0Standard non polar33892256
Enalkiren,3TMS,isomer #23COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16924.1Standard polar33892256
Enalkiren,3TMS,isomer #24COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14756.5Semi standard non polar33892256
Enalkiren,3TMS,isomer #24COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14421.9Standard non polar33892256
Enalkiren,3TMS,isomer #24COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16895.7Standard polar33892256
Enalkiren,3TMS,isomer #25COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14952.5Semi standard non polar33892256
Enalkiren,3TMS,isomer #25COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14519.6Standard non polar33892256
Enalkiren,3TMS,isomer #25COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C16880.1Standard polar33892256
Enalkiren,3TMS,isomer #26COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14750.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #26COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14426.4Standard non polar33892256
Enalkiren,3TMS,isomer #26COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C16854.7Standard polar33892256
Enalkiren,3TMS,isomer #27COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14947.0Semi standard non polar33892256
Enalkiren,3TMS,isomer #27COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14465.5Standard non polar33892256
Enalkiren,3TMS,isomer #27COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C16892.2Standard polar33892256
Enalkiren,3TMS,isomer #28COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C15050.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #28COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14546.4Standard non polar33892256
Enalkiren,3TMS,isomer #28COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C16521.7Standard polar33892256
Enalkiren,3TMS,isomer #29COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C15244.7Semi standard non polar33892256
Enalkiren,3TMS,isomer #29COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14600.8Standard non polar33892256
Enalkiren,3TMS,isomer #29COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C16603.8Standard polar33892256
Enalkiren,3TMS,isomer #3COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14753.9Semi standard non polar33892256
Enalkiren,3TMS,isomer #3COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14382.4Standard non polar33892256
Enalkiren,3TMS,isomer #3COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C16815.4Standard polar33892256
Enalkiren,3TMS,isomer #30COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14996.4Semi standard non polar33892256
Enalkiren,3TMS,isomer #30COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14517.7Standard non polar33892256
Enalkiren,3TMS,isomer #30COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C16531.3Standard polar33892256
Enalkiren,3TMS,isomer #31COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C15180.6Semi standard non polar33892256
Enalkiren,3TMS,isomer #31COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14621.0Standard non polar33892256
Enalkiren,3TMS,isomer #31COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)N(C(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C16669.8Standard polar33892256
Enalkiren,3TMS,isomer #32COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C15145.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #32COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C14622.3Standard non polar33892256
Enalkiren,3TMS,isomer #32COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C16620.7Standard polar33892256
Enalkiren,3TMS,isomer #33COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C15329.6Semi standard non polar33892256
Enalkiren,3TMS,isomer #33COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C14663.1Standard non polar33892256
Enalkiren,3TMS,isomer #33COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)C=C16703.3Standard polar33892256
Enalkiren,3TMS,isomer #34COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C15124.4Semi standard non polar33892256
Enalkiren,3TMS,isomer #34COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C14580.9Standard non polar33892256
Enalkiren,3TMS,isomer #34COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C16635.3Standard polar33892256
Enalkiren,3TMS,isomer #35COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C15239.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #35COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C14607.5Standard non polar33892256
Enalkiren,3TMS,isomer #35COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C16561.6Standard polar33892256
Enalkiren,3TMS,isomer #36COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14965.1Semi standard non polar33892256
Enalkiren,3TMS,isomer #36COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14520.3Standard non polar33892256
Enalkiren,3TMS,isomer #36COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C16489.3Standard polar33892256
Enalkiren,3TMS,isomer #37COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C15198.6Semi standard non polar33892256
Enalkiren,3TMS,isomer #37COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C14563.2Standard non polar33892256
Enalkiren,3TMS,isomer #37COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)C=C16573.0Standard polar33892256
Enalkiren,3TMS,isomer #38COC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C15003.5Semi standard non polar33892256
Enalkiren,3TMS,isomer #38COC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14596.6Standard non polar33892256
Enalkiren,3TMS,isomer #38COC1=CC=C(CC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16958.6Standard polar33892256
Enalkiren,3TMS,isomer #39COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14753.5Semi standard non polar33892256
Enalkiren,3TMS,isomer #39COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14495.6Standard non polar33892256
Enalkiren,3TMS,isomer #39COC1=CC=C(CC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16928.4Standard polar33892256
Enalkiren,3TMS,isomer #4COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C14941.6Semi standard non polar33892256
Enalkiren,3TMS,isomer #4COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C14413.6Standard non polar33892256
Enalkiren,3TMS,isomer #4COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)C=C16864.9Standard polar33892256
Enalkiren,3TMS,isomer #40COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14936.8Semi standard non polar33892256
Enalkiren,3TMS,isomer #40COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C14550.8Standard non polar33892256
Enalkiren,3TMS,isomer #40COC1=CC=C(CC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)N(C(=O)CC(C)(C)N)[Si](C)(C)C)C=C16966.0Standard polar33892256
Enalkiren,3TMS,isomer #41COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14932.9Semi standard non polar33892256
Enalkiren,3TMS,isomer #41COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C14560.3Standard non polar33892256
Enalkiren,3TMS,isomer #41COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N(C(CC2CCCCC2)C(O)C(O)CC(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C16926.7Standard polar33892256
Enalkiren,3TMS,isomer #5COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14780.8Semi standard non polar33892256
Enalkiren,3TMS,isomer #5COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C14322.9Standard non polar33892256
Enalkiren,3TMS,isomer #5COC1=CC=C(CC(NC(=O)CC(C)(C)N)C(=O)NC(CC2=CN=C[NH]2)C(=O)N(C(CC2CCCCC2)C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C16838.8Standard polar33892256
Enalkiren,3TMS,isomer #6COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14999.3Semi standard non polar33892256
Enalkiren,3TMS,isomer #6COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C14473.0Standard non polar33892256
Enalkiren,3TMS,isomer #6COC1=CC=C(CC(C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)N(C(=O)CC(C)(C)N[Si](C)(C)C)[Si](C)(C)C)C=C16455.6Standard polar33892256
Enalkiren,3TMS,isomer #7COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C15086.2Semi standard non polar33892256
Enalkiren,3TMS,isomer #7COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C14541.5Standard non polar33892256
Enalkiren,3TMS,isomer #7COC1=CC=C(CC(NC(=O)CC(C)(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C16558.4Standard polar33892256
Enalkiren,3TMS,isomer #8COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14987.2Semi standard non polar33892256
Enalkiren,3TMS,isomer #8COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C14482.9Standard non polar33892256
Enalkiren,3TMS,isomer #8COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)N(C(CC2=CN=C[NH]2)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)[Si](C)(C)C)C=C16404.0Standard polar33892256
Enalkiren,3TMS,isomer #9COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C15189.9Semi standard non polar33892256
Enalkiren,3TMS,isomer #9COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C14521.8Standard non polar33892256
Enalkiren,3TMS,isomer #9COC1=CC=C(CC(NC(=O)CC(C)(C)N[Si](C)(C)C)C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)NC(CC2CCCCC2)C(O[Si](C)(C)C)C(O)CC(C)C)C=C16507.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enalkiren GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enalkiren 10V, Positive-QTOFsplash10-0a4i-0010119000-c49d235d60d2d74dc69b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enalkiren 20V, Positive-QTOFsplash10-0a4i-7920131000-a8c485f387e2664e99522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enalkiren 40V, Positive-QTOFsplash10-0kbr-6920002000-ba0a9f6900ee2451ad332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enalkiren 10V, Negative-QTOFsplash10-0a4i-0000009000-9844fa6e8e1d4d92d8f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enalkiren 20V, Negative-QTOFsplash10-0a5c-4103395000-8718fa853bbfd10cb23b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enalkiren 40V, Negative-QTOFsplash10-0f89-2691235000-e41272493d184a4a863a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4400628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5230732
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]