NP-MRD: Showing NP-Card for 2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid (NP0232619)

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Record Information

Version

2.0

Created at

2022-09-06 13:54:53 UTC

Updated at

2022-09-06 13:54:53 UTC

NP-MRD ID

NP0232619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid

Description

2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1-methyl-5-oxoimidazolidin-2-ylidene]amino}ethane-1-sulfonic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid is found in Leucetta microraphis. 2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1-methyl-5-oxoimidazolidin-2-ylidene]amino}ethane-1-sulfonic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515092D          

 31 34  0  0  0  0            999 V2000
    6.0100    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -1.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -2.6678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -3.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    1.7441    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.8784   -1.9077    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -0.8753   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.9273   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.8357    0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.2659   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    0.5884   -1.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    1.0511   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    1.3408   -1.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    1.8080   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    2.2459   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    1.1315   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394    0.7754    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160   -0.2953    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290   -1.0206    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521   -0.6652   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812    0.3986   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -1.5552   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0659   -2.2889   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902   -2.1228    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    1.8208    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.3501    0.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    1.2270    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.9348   -1.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.2900   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    0.7189   -0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    0.2710   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -0.6375   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922   -1.1591   -0.3945 S   0  0  0  0  0  6  0  0  0  0  0  0
    9.1762   -2.0022   -1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047   -1.9267    0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    0.1936   -0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.7967    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.4692    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -2.1950    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    1.2264   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    2.6806   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    3.0319    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.3484    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -0.5491    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    0.6500   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0752   -1.9130   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238   -3.3588   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    2.1477    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.2043    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.9179    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.5564    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    1.1370    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -0.2622    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.0059   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -1.4691   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    0.9143   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 31  1  0
 28 29  2  0
 28 30  2  0
 24  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  7 21  1  0
  3  5  1  0
 16 11  1  0
 15 14  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 20 43  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 18 41  1  0
 18 42  1  0
 16 40  1  0
  8 35  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 31 51  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1533004251515092D          

 31 34  0  0  0  0            999 V2000
    6.0100    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -1.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -2.6678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -3.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -3.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    1.7441    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0232619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(CC2=CC=C3OCOC3=C2)NC1=NC1=NC(=NCCS(O)(=O)=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6O6S/c1-23-9-12(7-11-3-4-13-14(8-11)30-10-29-13)20-18(23)22-15-16(25)24(2)17(21-15)19-5-6-31(26,27)28/h3-4,8-9H,5-7,10H2,1-2H3,(H,26,27,28)(H,19,20,21,22)

> <INCHI_KEY>
QPBAQFOATLMCCA-UHFFFAOYSA-N

> <FORMULA>
C18H20N6O6S

> <MOLECULAR_WEIGHT>
448.45

> <EXACT_MASS>
448.116503562

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99793498487523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-2,3-dihydro-1H-imidazol-2-ylidene}amino)-1-methyl-5-oxo-2,5-dihydro-1H-imidazol-2-ylidene]amino}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.22081645294306496

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306841812475263

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2977202277381412

> <JCHEM_PKA_STRONGEST_BASIC>
6.960945426666051

> <JCHEM_POLAR_SURFACE_AREA>
145.48999999999998

> <JCHEM_REFRACTIVITY>
109.02089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3H-imidazol-2-ylidene]amino}-1-methyl-5-oxoimidazol-2-ylidene)amino]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.219   0.354   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.592   1.761   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.332   4.239   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.362   3.095   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.894   3.256   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.799   2.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.323   0.545   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.569  -0.360   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.569  -1.900   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.235  -2.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.235  -4.210   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      11.902  -4.980   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      10.568  -5.750   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.672  -6.314   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.132  -3.646   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      15.815   0.545   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.280   0.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.339   2.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.244   3.256   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13    6                                                       
CONECT   15    4   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   18   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1-methyl-5-oxoimidazolidin-2-ylidene]amino}ethane-1-sulfonate	Generator
2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1-methyl-5-oxoimidazolidin-2-ylidene]amino}ethane-1-sulphonate	Generator
2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1-methyl-5-oxoimidazolidin-2-ylidene]amino}ethane-1-sulphonic acid	Generator

Chemical Formula

C₁₈H₂₀N₆O₆S

Average Mass

448.4500 Da

Monoisotopic Mass

448.11650 Da

IUPAC Name

2-{[4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-2,3-dihydro-1H-imidazol-2-ylidene}amino)-1-methyl-5-oxo-2,5-dihydro-1H-imidazol-2-ylidene]amino}ethane-1-sulfonic acid

Traditional Name

2-[(4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-3H-imidazol-2-ylidene]amino}-1-methyl-5-oxoimidazol-2-ylidene)amino]ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CN1C=C(CC2=CC=C3OCOC3=C2)NC1=NC1=NC(=NCCS(O)(=O)=O)N(C)C1=O

InChI Identifier

InChI=1S/C18H20N6O6S/c1-23-9-12(7-11-3-4-13-14(8-11)30-10-29-13)20-18(23)22-15-16(25)24(2)17(21-15)19-5-6-31(26,27)28/h3-4,8-9H,5-7,10H2,1-2H3,(H,26,27,28)(H,19,20,21,22)

InChI Key

QPBAQFOATLMCCA-UHFFFAOYSA-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
Leucetta microraphis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzodioxole
1,2,4-trisubstituted-imidazole
Trisubstituted imidazole
Aminoimidazole
Imidazolinone
N-substituted imidazole
Benzenoid
Imidolactam
Azole
Imidazole
3-imidazoline
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidamide
Oxacycle
Carboxylic acid amidine
Acetal
Amidine
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
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	0.14	ALOGPS
logP	-0.22	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	6.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.02 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

15144028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid (NP0232619)

MOL for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

3D MOL for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

3D SDF for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

3D-SDF for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

PDB for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

3D PDB for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

SMILES for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

INCHI for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

Structure for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)

3D Structure for NP0232619 (2-[(4-{[4-(2h-1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino}-1-methyl-5-oxoimidazolidin-2-ylidene)amino]ethanesulfonic acid)