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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:04:16 UTC

Update Date

2021-09-26 23:05:50 UTC

HMDB ID

HMDB0252925

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-

Description

L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 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 significant number of articles have been published on L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-methioninamide, n-(5-amino-1-oxopentyl)-l-phenylalanyl-l-phenylalanyl-l-prolyl-n-methyl-l-leucyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 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


  Mrv1652309112113042D          

 54 56  0  0  0  0            999 V2000
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    0.9982   -4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53 54  1  0  0  0  0
M  END

HMDB0252925
     RDKit          3D
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-pro...
113115  0  0  0  0  0  0  0  0999 V2000
    6.0696   -3.9183    2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2854    0.2393   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112113042D          

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M  END
> <DATABASE_ID>
HMDB0252925

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H59N7O6S/c1-27(2)24-34(38(51)44-30(36(42)49)20-23-54-4)46(3)40(53)33-18-13-22-47(33)39(52)32(26-29-16-9-6-10-17-29)45-37(50)31(25-28-14-7-5-8-15-28)43-35(48)19-11-12-21-41/h5-10,14-17,27,30-34H,11-13,18-26,41H2,1-4H3,(H2,42,49)(H,43,48)(H,44,51)(H,45,50)

> <INCHI_KEY>
HQKPTSSZOJLFBZ-UHFFFAOYSA-N

> <FORMULA>
C40H59N7O6S

> <MOLECULAR_WEIGHT>
766.02

> <EXACT_MASS>
765.424753822

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.02572790314198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(1-{2-[2-(5-aminopentanamido)-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)-N-methylformamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.0477623623333323

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.645114376247378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.07335631571626

> <JCHEM_PKA_STRONGEST_BASIC>
9.901412402850887

> <JCHEM_POLAR_SURFACE_AREA>
197.03

> <JCHEM_REFRACTIVITY>
210.95409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(1-{2-[2-(5-aminopentanamido)-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)-N-methylformamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252925
     RDKit          3D
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-pro...
113115  0  0  0  0  0  0  0  0999 V2000
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    7.2049   -0.9495   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    0.4716   -0.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    1.0034   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.1248   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    2.4097   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5617    3.1390    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0254   -0.4343    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9401   -1.3344    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4513   -4.2384    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -4.4481    3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -0.2891    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -1.7880    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -2.6410    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -1.0606    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -1.4177   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.0666   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    3.0368   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    4.1324    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    2.6411    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    2.1254    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    4.2914    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    4.7043    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    3.1542    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198    3.3667   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    4.8494   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    4.2279    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    2.9845   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    3.1658   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.4176   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    1.5403   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    4.1768   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    3.4138   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    4.2383    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    4.2556    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    2.2737    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    2.0847    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    0.6252    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -1.5800    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.6170    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.6232    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -5.6140    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -5.5515   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.4696   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.5349    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.9055   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -1.9179    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -2.5692   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.1036   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -4.3047   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638   -5.5294   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612   -4.4174   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071   -2.0313   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005   -0.8639   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    0.4875   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.3583   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8230    1.4775    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608   -0.8840    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7211    0.2867    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8273    0.9655    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1228    0.8810    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    2.6764    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3069    2.8194    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4406    3.3904    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8391    3.1447    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714   -2.5420   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216   -3.2559   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 14  1  0
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 53113  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      -0.119 -10.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.149  -9.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.656  -9.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.674  -7.743   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.833  -7.423   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.863  -8.568   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.370  -8.248   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.387 -10.032   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.418 -11.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.942 -12.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.972 -13.786   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       2.497 -15.250   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       3.527 -16.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.924 -10.857   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.955 -12.001   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.400  -9.392   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.309  -5.959   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.815  -5.638   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.278  -4.814   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.228  -5.134   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.754  -3.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.219  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.219  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.754  -0.858   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.151  -2.104   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.691  -2.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.461  -3.437   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.461  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.771  -2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.771  -4.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.311  -4.771   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.081  -3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.311  -2.104   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.691   0.564   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.461   1.897   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001   1.897   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.691   3.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.461   4.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   4.565   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.771   3.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.311   3.231   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.081   4.565   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.311   5.898   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.771   5.898   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -0.151   3.231   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       0.619   1.897   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.151   0.564   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.159   1.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.929   0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.469   0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.239  -0.770   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.469  -2.104   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0252925
HETATM    1  C1  UNL     1       6.070  -3.918   2.776  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.895  -2.111   2.876  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.911  -1.378   1.210  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.279  -1.574   0.576  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.205  -0.950  -0.809  1.00  0.00           C  
HETATM    6  N1  UNL     1       6.890   0.472  -0.703  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.612   1.003  -0.986  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.748   0.125  -1.352  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.202   2.410  -0.908  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.234   3.079   0.414  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.562   3.139   1.079  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.444   3.878   2.441  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.597   3.897   0.316  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.846   2.541  -1.465  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.680   3.316  -2.664  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.762   1.916  -0.846  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.986   1.201   0.183  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.363   2.015  -1.279  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.825   3.433  -1.260  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.619   3.658   0.221  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.568   2.287   0.878  1.00  0.00           C  
HETATM   22  N3  UNL     1       0.492   1.410  -0.293  1.00  0.00           N  
HETATM   23  C17 UNL     1      -0.285   0.239  -0.454  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.206  -0.376  -1.546  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.182  -0.267   0.611  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.444  -1.209   1.509  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.102  -2.400   0.831  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.653  -3.551   0.787  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.169  -4.689   0.150  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.084  -4.691  -0.454  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.856  -3.535  -0.415  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.356  -2.426   0.219  1.00  0.00           C  
HETATM   33  N4  UNL     1      -2.355  -0.955   0.100  1.00  0.00           N  
HETATM   34  C26 UNL     1      -3.628  -0.375   0.118  1.00  0.00           C  
HETATM   35  O4  UNL     1      -3.782   0.772   0.578  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.800  -1.101  -0.401  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.537  -1.795  -1.690  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.738  -2.520  -2.193  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.967  -3.832  -1.819  1.00  0.00           C  
HETATM   40  C31 UNL     1      -7.069  -4.493  -2.288  1.00  0.00           C  
HETATM   41  C32 UNL     1      -7.974  -3.885  -3.136  1.00  0.00           C  
HETATM   42  C33 UNL     1      -7.735  -2.575  -3.504  1.00  0.00           C  
HETATM   43  C34 UNL     1      -6.635  -1.904  -3.039  1.00  0.00           C  
HETATM   44  N5  UNL     1      -5.987  -0.282  -0.371  1.00  0.00           N  
HETATM   45  C35 UNL     1      -7.025  -0.434   0.576  1.00  0.00           C  
HETATM   46  O5  UNL     1      -6.940  -1.334   1.454  1.00  0.00           O  
HETATM   47  C36 UNL     1      -8.231   0.435   0.582  1.00  0.00           C  
HETATM   48  C37 UNL     1      -9.171   0.149   1.699  1.00  0.00           C  
HETATM   49  C38 UNL     1     -10.360   1.072   1.635  1.00  0.00           C  
HETATM   50  C39 UNL     1      -9.930   2.521   1.742  1.00  0.00           C  
HETATM   51  N6  UNL     1     -11.097   3.404   1.681  1.00  0.00           N  
HETATM   52  C40 UNL     1       8.447  -1.102  -1.578  1.00  0.00           C  
HETATM   53  N7  UNL     1       8.936  -2.417  -1.769  1.00  0.00           N  
HETATM   54  O6  UNL     1       9.080  -0.110  -2.065  1.00  0.00           O  
HETATM   55  H1  UNL     1       7.116  -4.242   2.652  1.00  0.00           H  
HETATM   56  H2  UNL     1       5.451  -4.238   1.884  1.00  0.00           H  
HETATM   57  H3  UNL     1       5.641  -4.448   3.637  1.00  0.00           H  
HETATM   58  H4  UNL     1       5.741  -0.289   1.322  1.00  0.00           H  
HETATM   59  H5  UNL     1       5.108  -1.788   0.591  1.00  0.00           H  
HETATM   60  H6  UNL     1       7.522  -2.641   0.501  1.00  0.00           H  
HETATM   61  H7  UNL     1       8.060  -1.061   1.173  1.00  0.00           H  
HETATM   62  H8  UNL     1       6.347  -1.418  -1.349  1.00  0.00           H  
HETATM   63  H9  UNL     1       7.684   1.067  -0.424  1.00  0.00           H  
HETATM   64  H10 UNL     1       5.872   3.037  -1.590  1.00  0.00           H  
HETATM   65  H11 UNL     1       4.875   4.132   0.237  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.463   2.641   1.109  1.00  0.00           H  
HETATM   67  H13 UNL     1       6.887   2.125   1.387  1.00  0.00           H  
HETATM   68  H14 UNL     1       7.451   4.291   2.687  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.734   4.704   2.388  1.00  0.00           H  
HETATM   70  H16 UNL     1       6.214   3.154   3.243  1.00  0.00           H  
HETATM   71  H17 UNL     1       8.120   3.367  -0.472  1.00  0.00           H  
HETATM   72  H18 UNL     1       7.136   4.849  -0.035  1.00  0.00           H  
HETATM   73  H19 UNL     1       8.387   4.228   1.058  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.807   2.984  -3.284  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.555   3.166  -3.371  1.00  0.00           H  
HETATM   76  H22 UNL     1       3.687   4.418  -2.486  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.225   1.540  -2.287  1.00  0.00           H  
HETATM   78  H24 UNL     1       1.447   4.177  -1.737  1.00  0.00           H  
HETATM   79  H25 UNL     1      -0.177   3.414  -1.747  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.496   4.238   0.578  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.295   4.256   0.406  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.414   2.274   1.431  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.403   2.085   1.542  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.508   0.625   1.197  1.00  0.00           H  
HETATM   85  H31 UNL     1      -1.189  -1.580   2.274  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.356  -0.617   2.006  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.643  -3.623   1.241  1.00  0.00           H  
HETATM   88  H34 UNL     1      -0.722  -5.614   0.087  1.00  0.00           H  
HETATM   89  H35 UNL     1       1.482  -5.552  -0.949  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.833  -3.470  -0.862  1.00  0.00           H  
HETATM   91  H37 UNL     1       1.972  -1.535   0.238  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.221  -1.905  -0.288  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.985  -1.918   0.369  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.754  -2.569  -1.565  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.179  -1.104  -2.492  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.246  -4.305  -1.145  1.00  0.00           H  
HETATM   97  H43 UNL     1      -7.264  -5.529  -2.001  1.00  0.00           H  
HETATM   98  H44 UNL     1      -8.861  -4.417  -3.513  1.00  0.00           H  
HETATM   99  H45 UNL     1      -8.407  -2.031  -4.172  1.00  0.00           H  
HETATM  100  H46 UNL     1      -6.400  -0.864  -3.302  1.00  0.00           H  
HETATM  101  H47 UNL     1      -6.111   0.487  -1.095  1.00  0.00           H  
HETATM  102  H48 UNL     1      -8.717   0.358  -0.388  1.00  0.00           H  
HETATM  103  H49 UNL     1      -7.823   1.478   0.714  1.00  0.00           H  
HETATM  104  H50 UNL     1      -9.561  -0.884   1.672  1.00  0.00           H  
HETATM  105  H51 UNL     1      -8.721   0.287   2.705  1.00  0.00           H  
HETATM  106  H52 UNL     1     -10.827   0.966   0.616  1.00  0.00           H  
HETATM  107  H53 UNL     1     -11.123   0.881   2.401  1.00  0.00           H  
HETATM  108  H54 UNL     1      -9.382   2.676   2.669  1.00  0.00           H  
HETATM  109  H55 UNL     1      -9.307   2.819   0.868  1.00  0.00           H  
HETATM  110  H56 UNL     1     -11.441   3.390   0.693  1.00  0.00           H  
HETATM  111  H57 UNL     1     -11.839   3.145   2.356  1.00  0.00           H  
HETATM  112  H58 UNL     1       9.971  -2.542  -1.941  1.00  0.00           H  
HETATM  113  H59 UNL     1       8.322  -3.256  -1.744  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   52   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   14   64
CONECT   10   11   65   66
CONECT   11   12   13   67
CONECT   12   68   69   70
CONECT   13   71   72   73
CONECT   14   15   16
CONECT   15   74   75   76
CONECT   16   17   17   18
CONECT   18   19   22   77
CONECT   19   20   78   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   33   84
CONECT   26   27   85   86
CONECT   27   28   28   32
CONECT   28   29   87
CONECT   29   30   30   88
CONECT   30   31   89
CONECT   31   32   32   90
CONECT   32   91
CONECT   33   34   92
CONECT   34   35   35   36
CONECT   36   37   44   93
CONECT   37   38   94   95
CONECT   38   39   39   43
CONECT   39   40   96
CONECT   40   41   41   97
CONECT   41   42   98
CONECT   42   43   43   99
CONECT   43  100
CONECT   44   45  101
CONECT   45   46   46   47
CONECT   47   48  102  103
CONECT   48   49  104  105
CONECT   49   50  106  107
CONECT   50   51  108  109
CONECT   51  110  111
CONECT   52   53   54   54
CONECT   53  112  113
END

HMDB0252925
     RDKit          3D
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-pro...
113115  0  0  0  0  0  0  0  0999 V2000
    6.0696   -3.9183    2.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -2.1107    2.8757 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.3784    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -1.5736    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -0.9495   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    0.4716   -0.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    1.0034   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.1248   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    2.4097   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    3.0788    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    3.1390    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445    3.8776    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970    3.8970    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    2.5407   -1.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    3.3159   -2.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.9163   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.2006    0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    2.0148   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    3.4334   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    3.6576    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    2.2871    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    1.4099   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.2393   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.3757   -1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.2668    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -1.2088    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -2.4001    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -3.5514    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -4.6893    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -4.6914   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -3.5351   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.4258    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.9554    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.3750    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.7720    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -1.1006   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -1.7951   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -2.5197   -2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -3.8318   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687   -4.4933   -2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -3.8850   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7353   -2.5746   -3.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347   -1.9040   -3.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -0.2819   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254   -0.4343    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9401   -1.3344    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308    0.4354    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1708    0.1491    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3596    1.0720    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9298    2.5208    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0967    3.4038    1.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -1.1024   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9357   -2.4174   -1.7689 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802   -0.1101   -2.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -4.2423    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513   -4.2384    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -4.4481    3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -0.2891    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -1.7880    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -2.6410    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -1.0606    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -1.4177   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    1.0666   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    3.0368   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    4.1324    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    2.6411    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    2.1254    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    4.2914    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    4.7043    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    3.1542    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198    3.3667   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    4.8494   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    4.2279    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    2.9845   -3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    3.1658   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.4176   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    1.5403   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    4.1768   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    3.4138   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    4.2383    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    4.2556    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    2.2737    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    2.0847    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    0.6252    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -1.5800    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.6170    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.6232    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -5.6140    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -5.5515   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.4696   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.5349    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.9055   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -1.9179    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -2.5692   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.1036   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -4.3047   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2638   -5.5294   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612   -4.4174   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4071   -2.0313   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005   -0.8639   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    0.4875   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7168    0.3583   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8230    1.4775    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5608   -0.8840    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7211    0.2867    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8273    0.9655    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1228    0.8810    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    2.6764    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3069    2.8194    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4406    3.3904    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8391    3.1447    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714   -2.5420   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216   -3.2559   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
  5 52  1  0
 52 53  1  0
 52 54  2  0
 22 18  1  0
 32 27  1  0
 43 38  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  6 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 13 73  1  0
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 41 98  1  0
 42 99  1  0
 43100  1  0
 44101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 50108  1  0
 50109  1  0
 51110  1  0
 51111  1  0
 53112  1  0
 53113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₉N₇O₆S

Average Molecular Weight

766.02

Monoisotopic Molecular Weight

765.424753822

IUPAC Name

2-[1-(1-{2-[2-(5-aminopentanamido)-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)-N-methylformamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

Traditional Name

2-[1-(1-{2-[2-(5-aminopentanamido)-3-phenylpropanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)-N-methylformamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(N)=O

InChI Identifier

InChI=1S/C40H59N7O6S/c1-27(2)24-34(38(51)44-30(36(42)49)20-23-54-4)46(3)40(53)33-18-13-22-47(33)39(52)32(26-29-16-9-6-10-17-29)45-37(50)31(25-28-14-7-5-8-15-28)43-35(48)19-11-12-21-41/h5-10,14-17,27,30-34H,11-13,18-26,41H2,1-4H3,(H2,42,49)(H,43,48)(H,44,51)(H,45,50)

InChI Key

HQKPTSSZOJLFBZ-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Leucine or derivatives
Methionine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Delta amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.47	ALOGPS
logP	2.05	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.03 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	210.95 m³·mol⁻¹	ChemAxon
Polarizability	84.03 Å³	ChemAxon
Number of Rings	3	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+H]+	267.329	30932474
DeepCCS	[M-H]-	265.504	30932474
DeepCCS	[M-2H]-	298.746	30932474
DeepCCS	[M+Na]+	272.934	30932474
AllCCS	[M+H]+	275.8	32859911
AllCCS	[M+H-H2O]+	275.9	32859911
AllCCS	[M+NH4]+	275.8	32859911
AllCCS	[M+Na]+	275.7	32859911
AllCCS	[M-H]-	224.7	32859911
AllCCS	[M+Na-2H]-	229.5	32859911
AllCCS	[M+HCOO]-	234.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(N)=O	5185.8	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(N)=O	4258.3	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(N)=O	5951.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #1	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN[Si](C)(C)C)C(N)=O	5972.6	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #1	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN[Si](C)(C)C)C(N)=O	5267.1	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #1	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN[Si](C)(C)C)C(N)=O	8779.6	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #2	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(=O)N[Si](C)(C)C	5841.1	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #2	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(=O)N[Si](C)(C)C	5280.9	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #2	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(=O)N[Si](C)(C)C	8577.8	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #3	CSCCC(C(N)=O)N(C(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C	5710.0	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #3	CSCCC(C(N)=O)N(C(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C	5155.2	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #3	CSCCC(C(N)=O)N(C(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C	9175.1	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #4	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C)C(N)=O	5770.7	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #4	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C)C(N)=O	5162.5	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #4	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C)C(N)=O	9230.2	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #5	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)CCCCN)[Si](C)(C)C)C(N)=O	5727.5	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #5	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)CCCCN)[Si](C)(C)C)C(N)=O	5189.8	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TMS,isomer #5	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)CCCCN)[Si](C)(C)C)C(N)=O	9283.7	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #1	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN[Si](C)(C)C(C)(C)C)C(N)=O	6135.3	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #1	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN[Si](C)(C)C(C)(C)C)C(N)=O	5408.4	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #1	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN[Si](C)(C)C(C)(C)C)C(N)=O	8704.6	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #2	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(=O)N[Si](C)(C)C(C)(C)C	6029.4	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #2	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(=O)N[Si](C)(C)C(C)(C)C	5409.9	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #2	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)C(=O)N[Si](C)(C)C(C)(C)C	8479.2	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #3	CSCCC(C(N)=O)N(C(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C(C)(C)C	5917.2	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #3	CSCCC(C(N)=O)N(C(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C(C)(C)C	5297.6	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #3	CSCCC(C(N)=O)N(C(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C(C)(C)C	9070.0	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #4	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C(C)(C)C)C(N)=O	5990.0	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #4	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C(C)(C)C)C(N)=O	5306.7	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #4	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN)[Si](C)(C)C(C)(C)C)C(N)=O	9113.4	Standard polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #5	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C)C(N)=O	5951.2	Semi standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #5	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C)C(N)=O	5328.1	Standard non polar	33892256
L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-,1TBDMS,isomer #5	CSCCC(NC(=O)C(CC(C)C)N(C)C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C)C(N)=O	9158.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 10V, Positive-QTOF	splash10-016r-0510220900-47c2d9f3f8a05a31e39f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 20V, Positive-QTOF	splash10-0f96-6900032300-5c89855950582904fe70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 40V, Positive-QTOF	splash10-03di-9210000000-a257fc523e0533bf5d0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 10V, Negative-QTOF	splash10-03di-0000201900-edfe89594bede3ce2dd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 20V, Negative-QTOF	splash10-0002-9101023200-e32135a6ebf8cb150abf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- 40V, Negative-QTOF	splash10-0005-9210001000-775f15e2fd9043b05fea	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74764968

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 L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl- (HMDB0252925)

MOL for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

3D MOL for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

3D SDF for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

3D-SDF for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

PDB for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

3D PDB for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

SMILES for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

INCHI for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

Structure for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

3D Structure for HMDB0252925 (L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra