NP-MRD: Showing NP-Card for (2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid (NP0179198)

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Record Information

Version

2.0

Created at

2022-09-03 17:20:38 UTC

Updated at

2022-09-03 17:20:38 UTC

NP-MRD ID

NP0179198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2R,3R)-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on (2R,3R)-N-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219202D          

 45 47  0  0  1  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 34 42  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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   -4.5143   -2.9475    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032219202D          

 45 47  0  0  1  0            999 V2000
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    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(C=C1Br)[C@@H](O)[C@@H](N=C(O)CC1=CC=C(OCCCN=C(C)O)C=C1)C(O)=NCCC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33Br4N3O7/c1-17(39)36-9-3-11-45-21-6-4-18(5-7-21)14-26(40)38-27(28(41)20-15-24(34)30(44-2)25(35)16-20)31(43)37-10-8-19-12-22(32)29(42)23(33)13-19/h4-7,12-13,15-16,27-28,41-42H,3,8-11,14H2,1-2H3,(H,36,39)(H,37,43)(H,38,40)/t27-,28-/m1/s1

> <INCHI_KEY>
VLIKAVITCJDQTG-VSGBNLITSA-N

> <FORMULA>
C31H33Br4N3O7

> <MOLECULAR_WEIGHT>
879.235

> <EXACT_MASS>
874.905202

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
75.63540472755535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.4154825093201566

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.221822559212366

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.24478235288029

> <JCHEM_PKA_STRONGEST_BASIC>
10.678897864289956

> <JCHEM_POLAR_SURFACE_AREA>
156.69

> <JCHEM_REFRACTIVITY>
185.79859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       5.335  -7.700   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   45 Br   UNK     0      10.669  -7.700   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18   28                                                       
CONECT   28   27   15                                                       
CONECT   29   10   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34                                                       
CONECT   43    7   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₁H₃₃Br₄N₃O₇

Average Mass

879.2350 Da

Monoisotopic Mass

874.90520 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(C=C1Br)[C@@H](O)[C@@H](N=C(O)CC1=CC=C(OCCCN=C(C)O)C=C1)C(O)=NCCC1=CC(Br)=C(O)C(Br)=C1

InChI Identifier

InChI=1S/C31H33Br4N3O7/c1-17(39)36-9-3-11-45-21-6-4-18(5-7-21)14-26(40)38-27(28(41)20-15-24(34)30(44-2)25(35)16-20)31(43)37-10-8-19-12-22(32)29(42)23(33)13-19/h4-7,12-13,15-16,27-28,41-42H,3,8-11,14H2,1-2H3,(H,36,39)(H,37,43)(H,38,40)/t27-,28-/m1/s1

InChI Key

VLIKAVITCJDQTG-VSGBNLITSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
2-halophenol
2-bromophenol
Alkyl aryl ether
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Ether
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organobromide
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	3.42	ChemAxon
pKa (Strongest Acidic)	-6.2	ChemAxon
pKa (Strongest Basic)	10.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.69 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	185.8 m³·mol⁻¹	ChemAxon
Polarizability	75.64 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

163025583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid (NP0179198)

MOL for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D MOL for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D SDF for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D-SDF for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

PDB for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D PDB for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

SMILES for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

INCHI for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

Structure for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)

3D Structure for NP0179198 ((2r,3r)-n-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-3-hydroxy-2-{[1-hydroxy-2-(4-{3-[(1-hydroxyethylidene)amino]propoxy}phenyl)ethylidene]amino}propanimidic acid)