NP-MRD: Showing NP-Card for 2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid (NP0154047)

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Record Information

Version

2.0

Created at

2022-09-02 10:48:04 UTC

Updated at

2022-09-02 10:48:04 UTC

NP-MRD ID

NP0154047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid

Description

2-{2-[2-(3-Methoxy-N-methylpent-2-enamido)-3-(4-methoxyphenyl)-N-methylpropanamido]-N,3-dimethylbutanamido}-3-(4-methoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-{2-[2-(3-Methoxy-N-methylpent-2-enamido)-3-(4-methoxyphenyl)-N-methylpropanamido]-N,3-dimethylbutanamido}-3-(4-methoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502492D          

 52 54  0  0  0  0            999 V2000
    4.5569   -7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9071   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -2.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4979   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1476   -3.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0463   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -4.5421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

105107  0  0  0  0  0  0  0  0999 V2000
    7.6137    1.2755    3.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    1.5220    3.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    2.3566    2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    2.0827    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8223   -1.6161   -4.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9821   -0.5504    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8760   -1.4797   -0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -2.3835   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -1.4178    1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7002    0.3167    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.1935    1.1763 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.2663    2.9307   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1298    1.7090   -1.0799 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3 51  1  0
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M  END


  Mrv1533004241502492D          

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    6.9873   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0463   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -4.5421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 44 46  1  0  0  0  0
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 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(OC)=CC(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)NC(C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)

> <INCHI_KEY>
BFEYGASJARPMCI-UHFFFAOYSA-N

> <FORMULA>
C39H53N5O7S

> <MOLECULAR_WEIGHT>
735.94

> <EXACT_MASS>
735.366570241

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.40865394306383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-N-[2-(4-methoxyphenyl)-1-[(1-{[2-(4-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]ethyl]-N-methylpent-2-enamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.0384306569999975

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.89131796850491

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48505601812639

> <JCHEM_PKA_STRONGEST_BASIC>
2.1292929467595316

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
202.46649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-N-[2-(4-methoxyphenyl)-1-[(1-{[2-(4-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]ethyl]-N-methylpent-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.506 -14.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.514 -13.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.010 -12.150   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.018 -10.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.514  -9.531   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.522  -8.367   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.994 -10.404   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.498  -7.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.986  -7.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.978  -8.658   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.482 -10.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.473 -11.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.961 -10.986   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.953 -12.150   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.441 -11.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.457  -9.531   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.465  -8.367   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.506  -6.621   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -5.166   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      10.018  -6.912   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.282  -7.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.027  -5.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.522  -4.292   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.531  -3.128   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010  -4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.539  -6.039   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.043  -7.494   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      13.547  -4.875   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      13.043  -3.419   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.059  -5.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.067  -4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.580  -4.292   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.588  -3.128   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.100  -3.419   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.604  -4.875   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.116  -5.166   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.125  -4.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.596  -6.039   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.084  -5.748   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.563  -6.621   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.076  -6.912   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      14.555  -7.785   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      15.059  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.051 -10.404   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.571  -9.531   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      17.225 -10.926   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      18.753 -10.735   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.044  -9.223   0.000  0.00  0.00           C+0
HETATM   50  S   UNK     0      17.696  -8.479   0.000  0.00  0.00           S+0
HETATM   51  O   UNK     0       7.498 -11.859   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.490 -13.023   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   33                                                       
CONECT   41   31   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
CONECT   51    3   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
2-{2-[2-(3-methoxy-N-methylpent-2-enamido)-3-(4-methoxyphenyl)-N-methylpropanamido]-N,3-dimethylbutanamido}-3-(4-methoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanimidate	Generator

Chemical Formula

C₃₉H₅₃N₅O₇S

Average Mass

735.9400 Da

Monoisotopic Mass

735.36657 Da

IUPAC Name

3-methoxy-N-[2-(4-methoxyphenyl)-1-[(1-{[2-(4-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]ethyl]-N-methylpent-2-enamide

Traditional Name

3-methoxy-N-[2-(4-methoxyphenyl)-1-[(1-{[2-(4-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]ethyl]-N-methylpent-2-enamide

CAS Registry Number

Not Available

SMILES

CCC(OC)=CC(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)NC(C)C1=NC=CS1

InChI Identifier

InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)

InChI Key

BFEYGASJARPMCI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Valine or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Vinylogous ester
Carboxamide group
Organoheterocyclic compound
Azacycle
Ether
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.48	ALOGPS
logP	4.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	202.47 m³·mol⁻¹	ChemAxon
Polarizability	79.41 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid (NP0154047)

MOL for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

3D MOL for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

3D SDF for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

3D-SDF for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

PDB for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

3D PDB for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

SMILES for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

INCHI for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

Structure for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)

3D Structure for NP0154047 (2-{2-[2-(3-methoxy-n-methylpent-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid)