NP-MRD: Showing NP-Card for 4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide (NP0247852)

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Record Information

Version

2.0

Created at

2022-09-07 09:51:02 UTC

Updated at

2022-09-07 09:51:02 UTC

NP-MRD ID

NP0247852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide

Description

Benzosceptrin C belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review very few articles have been published on benzosceptrin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211512D          

 38 43  0  0  1  0            999 V2000
    0.0333   -1.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -1.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4619    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    2.5878    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    0.8541    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4702    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    2.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    4.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.8646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    3.5982    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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  7 12  1  0  0  0  0
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 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 38  1  0  0  0  0
M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
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    1.2092    1.9000    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3695    1.8042   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    2.0792   -0.5306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    3.4032   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    4.0096   -0.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    5.0318   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    4.0054   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    3.0293    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    3.0353    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.1068    1.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -0.8351    0.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6432   -1.5172    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.5169    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -2.1151    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -2.6408    2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -2.0948    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730   -1.5538   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096   -1.7756   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206   -1.2376   -2.6291 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724   -2.4494    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820   -3.0218    0.2844 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -2.6351    0.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1074   -1.8117   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -2.2589   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.8270   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -2.2758   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698   -2.1183   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447   -2.5679   -0.9053 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3744   -1.5648    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248   -1.1021    2.2633 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -1.4016    0.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.6684    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    1.3579   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    5.0247    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    5.1264    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.1656   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.9411    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0428   -1.0611   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -1.0518   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072211512D          

 38 43  0  0  1  0            999 V2000
    0.0333   -1.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -1.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4619    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423    2.5878    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    0.8541    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4702    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    2.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3139    4.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3353    1.8646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    3.5982    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 18 20  1  0  0  0  0
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 15 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  2  0  0  0  0
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 36 38  1  0  0  0  0
 32 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=C(Br)C=C(N1)C(=O)NC[C@@H]1[C@@H](CNC(=O)C2=CC(Br)=C(Br)N2)C2=C3NC(=N)NC3=C3NC(=N)NC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H18Br4N10O2/c23-7-1-9(31-17(7)25)19(37)29-3-5-6(4-30-20(38)10-2-8(24)18(26)32-10)12-11(5)13-15(35-21(27)33-13)16-14(12)34-22(28)36-16/h1-2,5-6,31-32H,3-4H2,(H,29,37)(H,30,38)(H3,27,33,35)(H3,28,34,36)/t5-,6-/m1/s1

> <INCHI_KEY>
ISLJSGNSELMNBP-PHDIDXHHSA-N

> <FORMULA>
C22H18Br4N10O2

> <MOLECULAR_WEIGHT>
774.07

> <EXACT_MASS>
769.834772

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
63.193734840935775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dibromo-N-{[(3R,4R)-4-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,10-trien-3-yl]methyl}-1H-pyrrole-2-carboxamide

> <JCHEM_LOGP>
2.3703716453333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.29465370214178

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.698509844591086

> <JCHEM_PKA_STRONGEST_BASIC>
5.36116033345477

> <JCHEM_POLAR_SURFACE_AREA>
185.6

> <JCHEM_REFRACTIVITY>
182.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dibromo-N-{[(3R,4R)-4-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,10-trien-3-yl]methyl}-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0       0.062  -2.728   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.396  -1.958   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.557  -0.426   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.063  -0.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.833   1.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.373   1.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.143  -0.106   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.650  -0.426   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.811  -1.958   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.144  -2.728   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       6.404  -2.584   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.373  -1.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.833  -1.440   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.803  -2.584   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.373   2.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.462   3.857   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.950   3.458   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.039   4.547   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.640   6.034   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.526   4.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.723   5.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.015   4.279   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      14.452   4.831   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0      12.616   2.791   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      13.585   1.594   0.000  0.00  0.00          Br+0
HETATM   26  N   UNK     0      11.078   2.711   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.833   2.768   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.744   3.857   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.143   5.344   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.054   6.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.453   7.921   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.566   6.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.015   4.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.523   4.677   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0      -2.493   3.481   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0      -1.922   6.165   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0      -3.360   6.717   0.000  0.00  0.00          Br+0
HETATM   38  N   UNK     0      -0.630   7.004   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13    2                                                       
CONECT   15    6   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20                                                       
CONECT   27   15    5   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈Br₄N₁₀O₂

Average Mass

774.0700 Da

Monoisotopic Mass

769.83477 Da

IUPAC Name

4,5-dibromo-N-{[(3R,4R)-4-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,10-trien-3-yl]methyl}-1H-pyrrole-2-carboxamide

Traditional Name

4,5-dibromo-N-{[(3R,4R)-4-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0^{2,5}.0^{6,10}]tetradeca-1,5,10-trien-3-yl]methyl}-1H-pyrrole-2-carboxamide

CAS Registry Number

Not Available

SMILES

BrC1=C(Br)C=C(N1)C(=O)NC[C@@H]1[C@@H](CNC(=O)C2=CC(Br)=C(Br)N2)C2=C3NC(=N)NC3=C3NC(=N)NC3=C12

InChI Identifier

InChI=1S/C22H18Br4N10O2/c23-7-1-9(31-17(7)25)19(37)29-3-5-6(4-30-20(38)10-2-8(24)18(26)32-10)12-11(5)13-15(35-21(27)33-13)16-14(12)34-22(28)36-16/h1-2,5-6,31-32H,3-4H2,(H,29,37)(H,30,38)(H3,27,33,35)(H3,28,34,36)/t5-,6-/m1/s1

InChI Key

ISLJSGNSELMNBP-PHDIDXHHSA-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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Aminoimidazole
Aryl bromide
Aryl halide
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Azole
Imidazole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organohalogen compound
Organobromide
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Amine
Primary amine
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.37	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	185.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	182.83 m³·mol⁻¹	ChemAxon
Polarizability	63.19 Å³	ChemAxon
Number of Rings	6	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

24672247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44598334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide (NP0247852)

MOL for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

3D MOL for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

3D SDF for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

3D-SDF for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

PDB for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

3D PDB for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

SMILES for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

INCHI for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

Structure for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)

3D Structure for NP0247852 (4,5-dibromo-n-{[(3r,4r)-4-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-8,13-diimino-7,9,12,14-tetraazatetracyclo[9.3.0.0²,⁵.0⁶,¹⁰]tetradeca-1(11),2(5),6(10)-trien-3-yl]methyl}-1h-pyrrole-2-carboxamide)