NP-MRD: Showing NP-Card for 2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid (NP0158029)

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Record Information

Version

2.0

Created at

2022-09-02 15:32:45 UTC

Updated at

2022-09-02 15:32:45 UTC

NP-MRD ID

NP0158029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217322D          

 27 28  0  0  0  0            999 V2000
   -1.2707   -4.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -0.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -2.5995    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -4.1539    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -3.2287    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  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 12 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.1887   -4.9575    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -4.2123    0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.9997   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -2.4356   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.0783   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.2310   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -0.6357   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2485   -1.3935    0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    0.6188   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    0.2811   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    1.2628    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.4695    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956    0.9341    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131   -0.3425    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5871   -0.2595    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8735   -1.6469    0.6314 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656    1.0810    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5968    1.8120    0.9110 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165    1.7869    0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -0.7700   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    0.3960   -1.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    0.6722   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.2906    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477    1.6722   -0.0133 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1103    2.6733   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    0.4437   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433    2.3524    1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.9714   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -2.9435    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    0.7948   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.2034   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.8533    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    1.2873   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    1.2199    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.7161   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -1.2776    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    2.8353    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.2220   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.4228   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    2.2002    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.5623    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414    2.1271    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -2.0464   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 28  1  0
 28 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 24 25  2  0
 24 26  2  0
 19 13  1  0
 20  5  1  0
  8 32  1  0
  7 31  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 14 36  1  0
 19 37  1  0
  6 30  1  0
  4 29  1  0
  2  1  1  0
 28 43  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 27 42  1  0
M  END


  Mrv1652309022217322D          

 27 28  0  0  0  0            999 V2000
   -1.2707   -4.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -0.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -2.5995    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -4.1539    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -3.2287    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  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 12 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CNC(=O)C1=CC(Br)=C(Br)N1)\C=C1/NC(=N)NC1=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16Br2N6O5S/c14-7-4-9(19-10(7)15)12(23)18-5-6(22)3-8-11(21-13(16)20-8)17-1-2-27(24,25)26/h3-4,6,19,22H,1-2,5H2,(H,18,23)(H,24,25,26)(H3,16,17,20,21)/b8-3-

> <INCHI_KEY>
HXXOFJVFKMAZGM-BAQGIRSFSA-N

> <FORMULA>
C13H16Br2N6O5S

> <MOLECULAR_WEIGHT>
528.18

> <EXACT_MASS>
525.926965

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.994658560700145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-1.5967433040188341

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.030597930525465

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0128285516181803

> <JCHEM_PKA_STRONGEST_BASIC>
9.049258585041533

> <JCHEM_POLAR_SURFACE_AREA>
179.76

> <JCHEM_REFRACTIVITY>
114.9175

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0      -2.372  -7.754   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.746  -6.347   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.516  -5.013   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.485  -3.869   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.805  -2.363   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.270  -1.887   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.590  -0.380   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -5.055   0.096   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -6.519   0.571   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.531  -1.369   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.579   1.560   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.078  -4.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.255  -3.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.589  -4.495   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.589  -6.035   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.923  -3.725   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.256  -4.495   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.590  -2.185   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.924  -4.495   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.331  -3.869   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.361  -5.013   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      11.893  -4.852   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       9.591  -6.347   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      10.217  -7.754   0.000  0.00  0.00          Br+0
HETATM   26  N   UNK     0       8.085  -6.027   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -0.239  -6.027   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆Br₂N₆O₅S

Average Mass

528.1800 Da

Monoisotopic Mass

525.92696 Da

IUPAC Name

2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethane-1-sulfonic acid

Traditional Name

2-{[(5Z)-5-{3-[(4,5-dibromo-1H-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CNC(=O)C1=CC(Br)=C(Br)N1)\C=C1/NC(=N)NC1=NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C13H16Br2N6O5S/c14-7-4-9(19-10(7)15)12(23)18-5-6(22)3-8-11(21-13(16)20-8)17-1-2-27(24,25)26/h3-4,6,19,22H,1-2,5H2,(H,18,23)(H,24,25,26)(H3,16,17,20,21)/b8-3-

InChI Key

HXXOFJVFKMAZGM-BAQGIRSFSA-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

Classification

Not classified

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	0.41	ALOGPS
logP	-1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	179.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.92 m³·mol⁻¹	ChemAxon
Polarizability	42.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid (NP0158029)

MOL for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

3D MOL for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

3D SDF for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

3D-SDF for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

PDB for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

3D PDB for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

SMILES for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

INCHI for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

Structure for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)

3D Structure for NP0158029 (2-{[(5z)-5-{3-[(4,5-dibromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid)