NP-MRD: Showing NP-Card for methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate (NP0312732)

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Record Information

Version

2.0

Created at

2022-09-11 09:46:33 UTC

Updated at

2022-09-11 09:46:33 UTC

NP-MRD ID

NP0312732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate

Description

Methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulfonate belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate is found in Agelas mauritiana. Based on a literature review very few articles have been published on methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulfonate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211462D          

 29 30  0  0  1  0            999 V2000
    2.8970   -7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -6.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -6.2066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -6.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -5.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -5.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -4.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -4.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -5.1100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -3.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -2.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.8962    0.0000 O   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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.6952   -5.6128    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -4.8060    1.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -3.8593    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -3.7875   -0.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -2.7089   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -2.4169   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -1.9145    0.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1114   -1.8075    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -0.9887    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.9706    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.1929    0.8606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    1.1732    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    1.7216    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    2.0055   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    3.4102   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    3.8741   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3844    5.7166   -1.0936 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    2.8110   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135    2.8858   -2.2318 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207    1.6851   -0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    0.3627   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -0.6217    0.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.8041   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    0.4501   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.6481   -1.1584 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9698    2.0180   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.0968   -2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    3.0366   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.5923   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -2.7080    1.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.7845   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.3068    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -2.7922    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    0.0154    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.5531   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -1.9823    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.4863    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.7076    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    3.9813    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087    0.4564   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -0.0699   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.2628   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -0.0857   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -1.5433    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.2015   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.1499   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.8573    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    2.0185   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    3.4504   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    2.0370   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -2.4785    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 25  1  0
 25 26  2  0
 25 27  2  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
  7 22  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  7 30  1  0
 30  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
 20 14  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 24 46  1  0
 24 47  1  0
 23 44  1  0
 23 45  1  0
 22 43  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 15 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 30 51  1  0
  2  1  1  0
  6 31  1  0
M  END


  Mrv1652309112211462D          

 29 30  0  0  1  0            999 V2000
    2.8970   -7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -6.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -6.2066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -6.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -5.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -5.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -4.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -4.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -5.1100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -3.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -2.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.8962    0.0000 O   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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COS(=O)(=O)CCN[C@]1(CCCNC(=O)C2=CC(Br)=C(Br)N2C)NC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22Br2N6O5S/c1-23-10(8-9(16)11(23)17)12(24)19-5-3-4-15(13(25)21-14(18)22-15)20-6-7-29(26,27)28-2/h8,20H,3-7H2,1-2H3,(H,19,24)(H3,18,21,22,25)/t15-/m1/s1

> <INCHI_KEY>
QPJLBSMMWGBEJM-OAHLLOKOSA-N

> <FORMULA>
C15H22Br2N6O5S

> <MOLECULAR_WEIGHT>
558.25

> <EXACT_MASS>
555.973915

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
47.437092027187205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulfonate

> <JCHEM_LOGP>
-0.9531029664622093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.32625724051648

> <JCHEM_PKA_STRONGEST_ACIDIC>
-10.208133094011632

> <JCHEM_PKA_STRONGEST_BASIC>
14.722811395253176

> <JCHEM_POLAR_SURFACE_AREA>
157.9

> <JCHEM_REFRACTIVITY>
123.17330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[(4R)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3H-imidazol-4-yl]amino}ethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       5.408 -14.238   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.503 -12.992   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       5.129 -11.586   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       6.536 -12.212   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.722 -10.959   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.755 -10.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.850  -8.933   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.476  -7.526   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.906  -6.280   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.240  -3.970   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      16.542  -6.637   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0      14.867  -9.539   0.000  0.00  0.00          Br+0
HETATM   22  N   UNK     0      12.734  -7.812   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      11.590  -8.842   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.427  -7.311   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.093  -6.541   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.686  -7.167   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.413  -5.034   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.945  -4.873   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.715  -3.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   28                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    9   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulfonic acid	Generator
Methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulphonate	Generator
Methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulphonic acid	Generator

Chemical Formula

C₁₅H₂₂Br₂N₆O₅S

Average Mass

558.2500 Da

Monoisotopic Mass

555.97392 Da

IUPAC Name

methyl 2-{[(5R)-5-{3-[(4,5-dibromo-1-methyl-1H-pyrrol-2-yl)formamido]propyl}-4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl]amino}ethane-1-sulfonate

Traditional Name

methyl 2-{[(4R)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3H-imidazol-4-yl]amino}ethanesulfonate

CAS Registry Number

Not Available

SMILES

COS(=O)(=O)CCN[C@]1(CCCNC(=O)C2=CC(Br)=C(Br)N2C)NC(=N)N=C1O

InChI Identifier

InChI=1S/C15H22Br2N6O5S/c1-23-10(8-9(16)11(23)17)12(24)19-5-3-4-15(13(25)21-14(18)22-15)20-6-7-29(26,27)28-2/h8,20H,3-7H2,1-2H3,(H,19,24)(H3,18,21,22,25)/t15-/m1/s1

InChI Key

QPJLBSMMWGBEJM-OAHLLOKOSA-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

Species Name	Source	Reference
Agelas mauritiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Sulfonic acid ester
Aryl bromide
Aryl halide
Organosulfonic acid ester
N-methylpyrrole
Substituted pyrrole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Pyrrole
Heteroaromatic compound
Sulfonyl
3-imidazoline
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Hydrocarbon derivative
Imine
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Amine
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.95	ChemAxon
pKa (Strongest Acidic)	-10	ChemAxon
pKa (Strongest Basic)	14.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	157.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	123.17 m³·mol⁻¹	ChemAxon
Polarizability	47.44 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

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

162869206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate (NP0312732)

MOL for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

3D MOL for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

3D SDF for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

3D-SDF for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

PDB for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

3D PDB for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

SMILES for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

INCHI for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

Structure for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)

3D Structure for NP0312732 (methyl 2-{[(4r)-4-{3-[(4,5-dibromo-1-methylpyrrol-2-yl)formamido]propyl}-5-hydroxy-2-imino-3h-imidazol-4-yl]amino}ethanesulfonate)