NP-MRD: Showing NP-Card for subereamide A (NP0043667)

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Record Information

Version

1.0

Created at

2021-06-21 01:00:31 UTC

Updated at

2021-06-30 00:19:29 UTC

NP-MRD ID

NP0043667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

subereamide A

Provided By

JEOL Database JEOL Logo

Description

O-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]amino}ethyl)phenyl]carbamoyl cyanide belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. subereamide A is found in Suberea sp. It was first documented in 2013 (Lee, Y. -J., et al.). Based on a literature review very few articles have been published on O-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]amino}ethyl)phenyl]carbamoyl cyanide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

 45 46  0  0  0  0            999 V2000
   -1.2746   -1.9399   -3.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.7859   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.6524   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.4355   -3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0463   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.4432   -1.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9699    2.9370   -0.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8995    2.3492    1.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4262    2.5416    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.4968    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.3278    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.1665    0.0727 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.7872    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0565   -2.0090    4.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3519   -2.6134    5.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8529   -3.4265   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
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   -1.3390   -0.7859   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212103003D          

 45 46  0  0  0  0            999 V2000
   -1.2746   -1.9399   -3.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.7859   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C([H])=C1C(=O)C([H])=C([H])C1=O)C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C#N)C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Br2N3O4/c20-14-8-12(4-6-23-11-13-16(25)2-3-17(13)26)9-15(21)19(14)28-7-1-5-24-18(27)10-22/h2-3,8-9,11,23H,1,4-7H2,(H,24,27)

> <INCHI_KEY>
UJPWVMQTSLQQCX-UHFFFAOYSA-N

> <FORMULA>
C19H17Br2N3O4

> <MOLECULAR_WEIGHT>
511.17

> <EXACT_MASS>
508.958582

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92246683458363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]amino}ethyl)phenyl]carbamoyl cyanide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.049206054333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07130237439369

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.55385337570415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110199057680932

> <JCHEM_POLAR_SURFACE_AREA>
108.28999999999999

> <JCHEM_REFRACTIVITY>
112.30689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]amino}ethyl)phenyl]carbamoyl cyanide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2746   -1.9399   -3.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.7859   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.6524   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.4355   -3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0463   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.4432   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    2.9370   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    2.3492    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.5416    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.4968    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.3278    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.1665    0.0727 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.7872    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.7456    4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -2.0090    4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -2.6134    5.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -3.2081    3.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.5651    2.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -3.1083    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -2.3862    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.1863    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -3.4265   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -4.6415   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -4.5386    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -5.4684    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.4570    4.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.5761    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    3.1602    4.5501 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    0.3236   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    2.5477   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    3.0362   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    4.0306   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.6956   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.2873    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.8675    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.7142    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.7703    5.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.7483    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.8707    5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -3.4070    5.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -4.2224    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -1.4892    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -3.1932   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -5.5853   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.5069    5.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  2  0
 22 20  1  0
 20 19  1  0
 27 26  1  0
 20 21  2  0
 15 16  1  0
 24 25  2  0
 11 12  1  0
 16 17  1  0
 27 28  1  0
 26 14  2  0
 10  9  1  0
 17 18  1  0
  9  8  1  0
 10 27  2  0
  8  7  1  0
 18 19  2  3
  7  6  1  0
 19 24  1  0
  6  5  1  0
 14 13  1  0
  5  3  1  0
 13 11  2  0
  3  4  2  0
 11 10  1  0
  3  2  1  0
 14 15  1  0
  2  1  3  0
 26 45  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 23 44  1  0
 22 43  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 29  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  N   UNK     0      -1.275  -1.940  -3.007  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.339  -0.786  -2.866  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.455   0.652  -2.646  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.006   1.436  -3.475  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.084   1.046  -1.480  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.205   2.443  -1.111  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.970   2.937  -0.364  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.900   2.349   1.041  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.426   2.542   1.566  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.729   1.497   2.407  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.309   0.328   1.896  0.00  0.00           C+0
HETATM   12 Br   UNK     0       1.811   0.167   0.073  0.00  0.00          Br+0
HETATM   13  C   UNK     0       1.477  -0.787   2.719  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.069  -0.746   4.059  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.056  -2.009   4.889  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.352  -2.613   5.026  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.830  -3.208   3.786  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.420  -2.565   2.721  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.863  -3.108   1.584  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.461  -2.386   0.449  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.599  -1.186   0.295  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.853  -3.426  -0.523  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.500  -4.641  -0.081  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.857  -4.539   1.241  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.428  -5.468   1.895  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.581   0.457   4.590  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.420   1.576   3.769  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -0.274   3.160   4.550  0.00  0.00          Br+0
HETATM   29  H   UNK     0      -2.404   0.324  -0.829  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.106   2.548  -0.498  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.345   3.036  -2.022  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.997   4.031  -0.286  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.059   2.696  -0.925  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.177   1.287   1.022  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.615   2.868   1.690  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.869  -1.714   2.304  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.446  -1.770   5.887  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.745  -2.748   4.460  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.073  -1.871   5.388  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.312  -3.407   5.781  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.720  -4.222   3.687  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.511  -1.489   2.864  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.329  -3.193  -1.461  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.638  -5.585  -0.582  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.288   0.507   5.636  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   29                                                  
CONECT    6    7    5   30   31                                             
CONECT    7    8    6   32   33                                             
CONECT    8    9    7   34   35                                             
CONECT    9   10    8                                                       
CONECT   10    9   27   11                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11   36                                                  
CONECT   14   26   13   15                                                  
CONECT   15   16   14   37   38                                             
CONECT   16   15   17   39   40                                             
CONECT   17   16   18   41                                                  
CONECT   18   17   19   42                                                  
CONECT   19   20   18   24                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20   43                                                  
CONECT   23   24   22   44                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24                                                            
CONECT   26   27   14   45                                                  
CONECT   27   26   28   10                                                  
CONECT   28   27                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
   -1.2746   -1.9399   -3.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.7859   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    0.6524   -2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.4355   -3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0463   -1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.4432   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    2.9370   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    2.3492    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.5416    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.4968    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.3278    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.1665    0.0727 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.7872    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.7456    4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -2.0090    4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -2.6134    5.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -3.2081    3.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -2.5651    2.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -3.1083    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -2.3862    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.1863    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -3.4265   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -4.6415   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -4.5386    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -5.4684    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.4570    4.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.5761    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    3.1602    4.5501 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    0.3236   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    2.5477   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    3.0362   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    4.0306   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.6956   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.2873    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.8675    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.7142    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -1.7703    5.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.7483    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.8707    5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -3.4070    5.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -4.2224    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -1.4892    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -3.1932   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -5.5853   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.5069    5.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  2  0
 22 20  1  0
 20 19  1  0
 27 26  1  0
 20 21  2  0
 15 16  1  0
 24 25  2  0
 11 12  1  0
 16 17  1  0
 27 28  1  0
 26 14  2  0
 10  9  1  0
 17 18  1  0
  9  8  1  0
 10 27  2  0
  8  7  1  0
 18 19  2  3
  7  6  1  0
 19 24  1  0
  6  5  1  0
 14 13  1  0
  5  3  1  0
 13 11  2  0
  3  4  2  0
 11 10  1  0
  3  2  1  0
 14 15  1  0
  2  1  3  0
 26 45  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
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 17 41  1  0
 18 42  1  0
 23 44  1  0
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  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇Br₂N₃O₄

Average Mass

511.1700 Da

Monoisotopic Mass

508.95858 Da

IUPAC Name

O-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]amino}ethyl)phenyl]carbamoyl cyanide

Traditional Name

O-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]amino}ethyl)phenyl]carbamoyl cyanide

CAS Registry Number

Not Available

SMILES

[H]N(C([H])=C1C(=O)C([H])=C([H])C1=O)C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C#N)C(Br)=C1[H]

InChI Identifier

InChI=1S/C19H17Br2N3O4/c20-14-8-12(4-6-23-11-13-16(25)2-3-17(13)26)9-15(21)19(14)28-7-1-5-24-18(27)10-22/h2-3,8-9,11,23H,1,4-7H2,(H,24,27)

InChI Key

UJPWVMQTSLQQCX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suberea sp.	JEOL database	Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aralkylamine
Aryl bromide
Aryl halide
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Ketone
Cyclic ketone
Secondary carboxylic acid amide
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Ether
Allylamine
Carbonitrile
Nitrile
Hydrocarbon derivative
Organic oxygen compound
Amine
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
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	2.88	ALOGPS
logP	3.05	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.55	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.31 m³·mol⁻¹	ChemAxon
Polarizability	41.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

32674542

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

Lee, Y. -J., et al. (2013). Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013). J. Nat. Prod..

Showing NP-Card for subereamide A (NP0043667)

MOL for NP0043667 (subereamide A)

3D MOL for NP0043667 (subereamide A)

3D SDF for NP0043667 (subereamide A)

3D-SDF for NP0043667 (subereamide A)

PDB for NP0043667 (subereamide A)

3D PDB for NP0043667 (subereamide A)

SMILES for NP0043667 (subereamide A)

INCHI for NP0043667 (subereamide A)

Structure for NP0043667 (subereamide A)

3D Structure for NP0043667 (subereamide A)