NP-MRD: Showing NP-Card for n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid (NP0246744)

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Record Information

Version

2.0

Created at

2022-09-07 08:18:34 UTC

Updated at

2022-09-07 08:18:34 UTC

NP-MRD ID

NP0246744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid

Description

N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505462D          

 44 46  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 Br  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  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
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   -2.7857    6.8506   -2.3098 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    4.3993   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    3.4999    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161505462D          

 44 46  0  0  0  0            999 V2000
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 Br  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  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 14 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 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  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(CC(NC(=O)CC2=CC=C(OCCCNC(C)=O)C=C2)C(=O)NCCC2=CC(Br)=C(O)C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C31H33Br4N3O6/c1-18(39)36-9-3-11-44-22-6-4-19(5-7-22)17-28(40)38-27(16-21-14-25(34)30(43-2)26(35)15-21)31(42)37-10-8-20-12-23(32)29(41)24(33)13-20/h4-7,12-15,27,41H,3,8-11,16-17H2,1-2H3,(H,36,39)(H,37,42)(H,38,40)

> <INCHI_KEY>
CRSCTRJLQRMGHS-UHFFFAOYSA-N

> <FORMULA>
C31H33Br4N3O6

> <MOLECULAR_WEIGHT>
863.236

> <EXACT_MASS>
858.910288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
74.25011446112127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{2-[4-(3-acetamidopropoxy)phenyl]acetamido}propanamide

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
5.698594431666666

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.428085871282882

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.757146562405624

> <JCHEM_PKA_STRONGEST_BASIC>
-1.395862188631059

> <JCHEM_POLAR_SURFACE_AREA>
125.99

> <JCHEM_REFRACTIVITY>
183.02599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{2-[4-(3-acetamidopropoxy)phenyl]acetamido}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      13.337  -7.700   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      18.672  -9.240   0.000  0.00  0.00          Br+0
HETATM   37  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   40 Br   UNK     0      16.004 -13.860   0.000  0.00  0.00          Br+0
HETATM   41  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44 Br   UNK     0      10.669  -3.080   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17   27                                                       
CONECT   27   26   14                                                       
CONECT   28    9   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42    7   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(3,5-Dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidate	Generator

Chemical Formula

C₃₁H₃₃Br₄N₃O₆

Average Mass

863.2360 Da

Monoisotopic Mass

858.91029 Da

IUPAC Name

N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{2-[4-(3-acetamidopropoxy)phenyl]acetamido}propanamide

Traditional Name

N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{2-[4-(3-acetamidopropoxy)phenyl]acetamido}propanamide

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(CC(NC(=O)CC2=CC=C(OCCCNC(C)=O)C=C2)C(=O)NCCC2=CC(Br)=C(O)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C31H33Br4N3O6/c1-18(39)36-9-3-11-44-22-6-4-19(5-7-22)17-28(40)38-27(16-21-14-25(34)30(43-2)26(35)15-21)31(42)37-10-8-20-12-23(32)29(41)24(33)13-20/h4-7,12-15,27,41H,3,8-11,16-17H2,1-2H3,(H,36,39)(H,37,42)(H,38,40)

InChI Key

CRSCTRJLQRMGHS-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 phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Phenylacetamide
Phenoxy compound
Anisole
Methoxybenzene
2-halophenol
Phenol ether
2-bromophenol
Alkyl aryl ether
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.9	ALOGPS
logP	5.7	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	6.76	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	183.03 m³·mol⁻¹	ChemAxon
Polarizability	74.25 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

21778698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid (NP0246744)

MOL for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D MOL for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D SDF for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D-SDF for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

PDB for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D PDB for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

SMILES for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

INCHI for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

Structure for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D Structure for NP0246744 (n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)