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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:14:23 UTC

Update Date

2021-09-26 23:09:03 UTC

HMDB ID

HMDB0254791

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide

Description

n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide, also known as 4-[(1-benzofuran-2-yl)methyl]-1-{4-benzyl-2-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-C-hydroxycarbonimidoyl]butyl}-N-tert-butylpiperazine-2-carboximidate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2(r)-hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112116142D          

 48 53  0  0  0  0            999 V2000
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M  END

HMDB0254791
     RDKit          3D
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofur...
 96101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112116142D          

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M  END
> <DATABASE_ID>
HMDB0254791

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)NC1C(O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)

> <INCHI_KEY>
AOMZDQMIOCTPQP-UHFFFAOYSA-N

> <FORMULA>
C39H48N4O5

> <MOLECULAR_WEIGHT>
652.836

> <EXACT_MASS>
652.362470662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0237906623182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1-benzofuran-2-yl)methyl]-1-{4-benzyl-2-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]butyl}-N-tert-butylpiperazine-2-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.106727809333332

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.195753505674581

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.00684901395256

> <JCHEM_PKA_STRONGEST_BASIC>
7.21027166836126

> <JCHEM_POLAR_SURFACE_AREA>
118.28000000000002

> <JCHEM_REFRACTIVITY>
186.76959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-benzofuran-2-ylmethyl)-1-{4-benzyl-2-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]butyl}-N-tert-butylpiperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254791
     RDKit          3D
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofur...
 96101  0  0  0  0  0  0  0  0999 V2000
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   -4.5581    0.2677    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018    1.9458   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -0.4575   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -2.1226   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838   -2.3172   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1287   -0.7954    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.8062    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    1.6203    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817    2.7656    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    4.0598    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 23  8  1  0
 35 30  1  0
 47 39  1  0
 20 12  1  0
 45 40  1  0
 19 14  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 38 87  1  0
 39 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 46 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.790  -5.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.250  -5.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.250  -3.764   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.250  -6.844   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.710  -5.304   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.710  -2.637   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.090  -2.637   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.320  -3.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090  -5.304   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.630  -5.304   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.400  -6.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.630  -7.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.400  -9.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.630 -10.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090 -10.639   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.320 -11.972   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220 -11.972   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.990 -13.306   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.220 -14.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320 -14.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.090 -13.306   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.400 -11.972   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.940 -11.972   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.630 -13.306   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.400 -14.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.773 -16.046   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.918 -17.077   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.251 -16.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.716 -16.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.860 -15.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.540 -14.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.076 -13.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.931 -14.801   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.267 -16.367   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.090  -7.971   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   28   31                                                  
CONECT   37   29                                                            
CONECT   38   15                                                            
CONECT   39   10   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   40                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0254791
HETATM    1  C1  UNL     1       0.545  -3.760  -2.288  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.772  -3.310  -3.076  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.211  -2.650  -4.332  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.643  -4.460  -3.493  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.537  -2.355  -2.294  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.957  -1.117  -1.917  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.755  -0.912  -2.309  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.687  -0.104  -1.114  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.056   0.101  -1.700  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.853   1.049  -0.970  1.00  0.00           N  
HETATM   11  C8  UNL     1       5.323   0.477   0.245  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.123   1.499   1.025  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.858   2.529   0.511  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.413   3.206   1.561  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.244   4.324   1.664  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.636   4.768   2.903  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.221   4.125   4.058  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.408   3.033   3.929  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.995   2.560   2.701  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.232   1.554   2.323  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.161   2.295  -0.835  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.843   2.177  -1.553  1.00  0.00           C  
HETATM   23  N3  UNL     1       1.981   1.128  -0.974  1.00  0.00           N  
HETATM   24  C19 UNL     1       1.744   1.481   0.393  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.637   0.668   1.067  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.896  -0.665   1.048  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.634   1.020   0.383  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.852   0.346   0.931  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.745  -1.133   0.835  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.960  -1.874   1.300  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.895  -2.224   0.352  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.053  -2.914   0.685  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.291  -3.269   2.006  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.353  -2.916   2.941  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.205  -2.230   2.598  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.023   0.930   0.234  1.00  0.00           C  
HETATM   37  O4  UNL     1      -2.824   1.590  -0.813  1.00  0.00           O  
HETATM   38  N4  UNL     1      -4.371   0.803   0.662  1.00  0.00           N  
HETATM   39  C31 UNL     1      -5.469   1.405  -0.075  1.00  0.00           C  
HETATM   40  C32 UNL     1      -6.424   0.315  -0.443  1.00  0.00           C  
HETATM   41  C33 UNL     1      -6.521  -0.536  -1.525  1.00  0.00           C  
HETATM   42  C34 UNL     1      -7.545  -1.460  -1.586  1.00  0.00           C  
HETATM   43  C35 UNL     1      -8.495  -1.574  -0.596  1.00  0.00           C  
HETATM   44  C36 UNL     1      -8.382  -0.717   0.474  1.00  0.00           C  
HETATM   45  C37 UNL     1      -7.357   0.224   0.558  1.00  0.00           C  
HETATM   46  C38 UNL     1      -7.067   1.236   1.624  1.00  0.00           C  
HETATM   47  C39 UNL     1      -6.329   2.285   0.801  1.00  0.00           C  
HETATM   48  O5  UNL     1      -5.613   3.175   1.565  1.00  0.00           O  
HETATM   49  H1  UNL     1       0.351  -4.816  -2.613  1.00  0.00           H  
HETATM   50  H2  UNL     1       0.808  -3.806  -1.224  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.323  -3.153  -2.539  1.00  0.00           H  
HETATM   52  H4  UNL     1       0.200  -2.250  -4.146  1.00  0.00           H  
HETATM   53  H5  UNL     1       1.095  -3.466  -5.096  1.00  0.00           H  
HETATM   54  H6  UNL     1       1.910  -1.902  -4.755  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.715  -4.257  -3.342  1.00  0.00           H  
HETATM   56  H8  UNL     1       2.296  -5.363  -2.951  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.477  -4.669  -4.575  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.514  -2.561  -1.998  1.00  0.00           H  
HETATM   59  H11 UNL     1       2.820  -0.554  -0.095  1.00  0.00           H  
HETATM   60  H12 UNL     1       4.001   0.335  -2.791  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.641  -0.864  -1.672  1.00  0.00           H  
HETATM   62  H14 UNL     1       6.009  -0.372  -0.038  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.593   0.056   0.925  1.00  0.00           H  
HETATM   64  H16 UNL     1       6.987   2.776  -0.534  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.560   4.815   0.758  1.00  0.00           H  
HETATM   66  H18 UNL     1       9.280   5.633   3.037  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.547   4.496   5.046  1.00  0.00           H  
HETATM   68  H20 UNL     1       7.068   2.516   4.808  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.025   2.661   0.185  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.726   3.103  -1.385  1.00  0.00           H  
HETATM   71  H23 UNL     1       2.332   3.175  -1.415  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.958   2.069  -2.634  1.00  0.00           H  
HETATM   73  H25 UNL     1       2.660   1.440   1.039  1.00  0.00           H  
HETATM   74  H26 UNL     1       1.412   2.552   0.466  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.656   1.019   2.133  1.00  0.00           H  
HETATM   76  H28 UNL     1       1.416  -0.982   1.838  1.00  0.00           H  
HETATM   77  H29 UNL     1      -0.779   2.163   0.421  1.00  0.00           H  
HETATM   78  H30 UNL     1      -0.570   0.798  -0.724  1.00  0.00           H  
HETATM   79  H31 UNL     1      -1.944   0.686   2.005  1.00  0.00           H  
HETATM   80  H32 UNL     1      -0.969  -1.486   1.600  1.00  0.00           H  
HETATM   81  H33 UNL     1      -1.428  -1.518  -0.125  1.00  0.00           H  
HETATM   82  H34 UNL     1      -3.787  -1.986  -0.707  1.00  0.00           H  
HETATM   83  H35 UNL     1      -5.800  -3.200  -0.037  1.00  0.00           H  
HETATM   84  H36 UNL     1      -6.211  -3.816   2.258  1.00  0.00           H  
HETATM   85  H37 UNL     1      -4.519  -3.184   3.987  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.512  -1.984   3.383  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.558   0.268   1.530  1.00  0.00           H  
HETATM   88  H40 UNL     1      -5.102   1.946  -0.974  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.786  -0.457  -2.304  1.00  0.00           H  
HETATM   90  H42 UNL     1      -7.604  -2.123  -2.447  1.00  0.00           H  
HETATM   91  H43 UNL     1      -9.284  -2.317  -0.691  1.00  0.00           H  
HETATM   92  H44 UNL     1      -9.129  -0.795   1.267  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.346   0.806   2.328  1.00  0.00           H  
HETATM   94  H46 UNL     1      -7.977   1.620   2.083  1.00  0.00           H  
HETATM   95  H47 UNL     1      -7.082   2.766   0.142  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.670   4.060   1.090  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4    5
CONECT    3   52   53   54
CONECT    4   55   56   57
CONECT    5    6   58
CONECT    6    7    7    8
CONECT    8    9   23   59
CONECT    9   10   60   61
CONECT   10   11   21
CONECT   11   12   62   63
CONECT   12   13   13   20
CONECT   13   14   64
CONECT   14   15   15   19
CONECT   15   16   65
CONECT   16   17   17   66
CONECT   17   18   67
CONECT   18   19   19   68
CONECT   19   20
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24
CONECT   24   25   73   74
CONECT   25   26   27   75
CONECT   26   76
CONECT   27   28   77   78
CONECT   28   29   36   79
CONECT   29   30   80   81
CONECT   30   31   31   35
CONECT   31   32   82
CONECT   32   33   33   83
CONECT   33   34   84
CONECT   34   35   35   85
CONECT   35   86
CONECT   36   37   37   38
CONECT   38   39   87
CONECT   39   40   47   88
CONECT   40   41   41   45
CONECT   41   42   89
CONECT   42   43   43   90
CONECT   43   44   91
CONECT   44   45   45   92
CONECT   45   46
CONECT   46   47   93   94
CONECT   47   48   95
CONECT   48   96
END

HMDB0254791
     RDKit          3D
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofur...
 96101  0  0  0  0  0  0  0  0999 V2000
    0.5454   -3.7595   -2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -3.3103   -3.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -2.6500   -4.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -4.4595   -3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3550   -2.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -1.1168   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -0.9120   -2.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -0.1038   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    0.1014   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.0486   -0.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    0.4770    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    1.4989    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582    2.5291    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135    3.2058    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    4.3243    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359    4.7678    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210    4.1253    4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    3.0326    3.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    2.5602    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    1.5540    2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    2.2949   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    2.1769   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    1.1284   -0.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.4807    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.6682    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -0.6651    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    1.0197    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    0.3459    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -1.1326    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -1.8744    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -2.2242    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.9140    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915   -3.2692    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -2.9161    2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -2.2300    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    0.9303    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.5903   -0.8133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    0.8031    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    1.4053   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    0.3155   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -0.5357   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -1.4601   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4952   -1.5743   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818   -0.7169    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570    0.2239    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.2361    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    2.2851    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    3.1746    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -4.8164   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -3.8064   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -3.1534   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.2503   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -3.4657   -5.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -1.9017   -4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -4.2568   -3.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -5.3632   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -4.6690   -4.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -2.5609   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204   -0.5539   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3351   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -0.8644   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.3724   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.0565    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    2.7763   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5595    4.8152    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    5.6329    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465    4.4960    5.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    2.5156    4.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    2.6605    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    3.1028   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.1752   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    2.0691   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    1.4396    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.5516    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.0195    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.9820    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    2.1625    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    0.7985   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.6864    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.4855    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.5185   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -1.9858   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -3.2002   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -3.8160    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -3.1839    3.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -1.9841    3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    0.2677    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018    1.9458   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -0.4575   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -2.1226   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838   -2.3172   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1287   -0.7954    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.8062    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    1.6203    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817    2.7656    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    4.0598    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
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  6  8  1  0
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  9 10  1  0
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 48 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[(1-Benzofuran-2-yl)methyl]-1-{4-benzyl-2-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-C-hydroxycarbonimidoyl]butyl}-N-tert-butylpiperazine-2-carboximidate	HMDB

Chemical Formula

C₃₉H₄₈N₄O₅

Average Molecular Weight

652.836

Monoisotopic Molecular Weight

652.362470662

IUPAC Name

4-[(1-benzofuran-2-yl)methyl]-1-{4-benzyl-2-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]butyl}-N-tert-butylpiperazine-2-carboxamide

Traditional Name

4-(1-benzofuran-2-ylmethyl)-1-{4-benzyl-2-hydroxy-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]butyl}-N-tert-butylpiperazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)NC1C(O)CC2=CC=CC=C12

InChI Identifier

InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)

InChI Key

AOMZDQMIOCTPQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Benzofuran
Indane
Piperazine-2-carboxamide
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Fatty amide
N-acyl-amine
Piperazine
Benzenoid
Fatty acyl
Heteroaromatic compound
Furan
Tertiary aliphatic amine
1,2-aminoalcohol
Carboxamide group
Tertiary amine
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Azacycle
Amine
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.3	ALOGPS
logP	4.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	7.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.77 m³·mol⁻¹	ChemAxon
Polarizability	73.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	276.95	30932474
DeepCCS	[M+Na]+	251.539	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.8611 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2859.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	148.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	243.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	139.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	608.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	590.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1425.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	683.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1816.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	107.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	103.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide	CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)NC1C(O)CC2=CC=CC=C12	5403.9	Standard polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide	CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)NC1C(O)CC2=CC=CC=C12	3636.6	Standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide	CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)NC1C(O)CC2=CC=CC=C12	5071.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #1	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)NC1C2=CC=CC=C2CC1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4885.0	Semi standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #1	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)NC1C2=CC=CC=C2CC1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4807.0	Standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #1	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)NC1C2=CC=CC=C2CC1O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	6027.0	Standard polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #2	CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4799.7	Semi standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #2	CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4657.1	Standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #2	CC(C)(C)NC(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	6028.5	Standard polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #3	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4829.6	Semi standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #3	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4806.2	Standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #3	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	6028.6	Standard polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #4	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4852.7	Semi standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #4	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4811.1	Standard non polar	33892256
n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide,3TMS,isomer #4	CC(C)(C)N(C(=O)C1CN(CC2=CC3=CC=CC=C3O2)CCN1CC(O)CC(CC1=CC=CC=C1)C(=O)N(C1C2=CC=CC=C2CC1O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6048.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide 10V, Positive-QTOF	splash10-0udi-0100049000-3e5584d1308af0672939	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide 20V, Positive-QTOF	splash10-0uei-3704196000-97433f48d7840f5cb3d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide 40V, Positive-QTOF	splash10-001i-2921241000-92751db4d4d1e6cf33bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide 10V, Negative-QTOF	splash10-0udi-0000019000-dcbb11e2f3275ea616a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide 20V, Negative-QTOF	splash10-0udi-2332946000-13359be8447d4b00644d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide 40V, Negative-QTOF	splash10-002f-7598311000-e2f3f7afcf15fd1dfe9f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4318

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide (HMDB0254791)

MOL for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

3D MOL for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

3D SDF for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

3D-SDF for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

PDB for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

3D PDB for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

SMILES for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

INCHI for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

Structure for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

3D Structure for HMDB0254791 (n-[2(r)-Hydroxy-1(s)-indanyl]-2(r)-phenylmethyl-4(s)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(s)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra