NP-MRD: Showing NP-Card for n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid (NP0250335)

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Record Information

Version

2.0

Created at

2022-09-07 13:07:51 UTC

Updated at

2022-09-07 13:07:51 UTC

NP-MRD ID

NP0250335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid

Description

Lipopurealin E belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Lipopurealin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215072D          

 48 49  0  0  0  0            999 V2000
   -5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2335   -9.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0405   -9.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4530  -10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2735  -10.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9010  -11.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 Br  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  2  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   15.1073    1.9929    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8846    1.0541    1.8658 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4744    0.7986    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    1.7318   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8532    1.0464   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7890   -0.2934   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692   -1.3574   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
 41 97  1  0
 41 98  1  0
 40 95  1  0
 40 96  1  0
 39 93  1  0
 39 94  1  0
 38 91  1  0
 38 92  1  0
 37 89  1  0
 37 90  1  0
 36 87  1  0
 36 88  1  0
 35 85  1  0
 35 86  1  0
 34 83  1  0
 34 84  1  0
 33 81  1  0
 33 82  1  0
 32 79  1  0
 32 80  1  0
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 29 73  1  0
 29 74  1  0
 28 71  1  0
 28 72  1  0
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
 25 66  1  0
 22 64  1  0
 22 65  1  0
 21 62  1  0
 21 63  1  0
 20 60  1  0
 20 61  1  0
 15 59  1  0
 13 57  1  0
 13 58  1  0
 48105  1  0
 11 56  1  0
  8 54  1  0
  8 55  1  0
  7 52  1  0
  7 53  1  0
  5 51  1  0
  4 50  1  0
  2  1  1  0
 49106  1  0
 46104  1  0
M  END


  Mrv1652309072215072D          

 48 49  0  0  0  0            999 V2000
   -5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2335   -9.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0405   -9.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4530  -10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2735  -10.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9010  -11.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 Br  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  2  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(O)=NCCCOC1=C(Br)C=C(C\C(=N/O)C(O)=NCCC2=CNC(=N)N2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C36H58Br2N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(45)40-21-18-23-48-34-30(37)24-28(25-31(34)38)26-32(44-47)35(46)41-22-20-29-27-42-36(39)43-29/h24-25,27,47H,2-23,26H2,1H3,(H,40,45)(H,41,46)(H3,39,42,43)/b44-32+

> <INCHI_KEY>
MHEVAWYMQXBNQP-CMXZEOLJSA-N

> <FORMULA>
C36H58Br2N6O4

> <MOLECULAR_WEIGHT>
798.706

> <EXACT_MASS>
796.28863

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
85.81168198928742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{2,6-dibromo-4-[(2E)-2-(hydroxyimino)-2-{[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid

> <JCHEM_LOGP>
8.22175790602045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.8815079221518882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5202741240642466

> <JCHEM_PKA_STRONGEST_BASIC>
7.679090253319062

> <JCHEM_POLAR_SURFACE_AREA>
154.91000000000003

> <JCHEM_REFRACTIVITY>
213.28979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{2,6-dibromo-4-[(2E)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid

> <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  C   UNK     0      -9.336 -26.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -26.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      16.004 -27.720   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -24.640   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      18.672 -20.020   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006 -20.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      25.340 -22.330   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.674 -20.020   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      28.007 -20.790   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      29.341 -20.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.008 -20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.169 -18.488   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      33.676 -18.168   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      34.446 -19.502   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      35.977 -19.663   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      33.415 -20.646   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   48 Br   UNK     0      21.339 -24.640   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   40                                                       
CONECT   46   30   47                                                       
CONECT   47   46   26   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈Br₂N₆O₄

Average Mass

798.7060 Da

Monoisotopic Mass

796.28863 Da

IUPAC Name

N-(3-{2,6-dibromo-4-[(2E)-2-(hydroxyimino)-2-{[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid

Traditional Name

N-(3-{2,6-dibromo-4-[(2E)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(O)=NCCCOC1=C(Br)C=C(C\C(=N/O)C(O)=NCCC2=CNC(=N)N2)C=C1Br

InChI Identifier

InChI=1S/C36H58Br2N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(45)40-21-18-23-48-34-30(37)24-28(25-31(34)38)26-32(44-47)35(46)41-22-20-29-27-42-36(39)43-29/h24-25,27,47H,2-23,26H2,1H3,(H,40,45)(H,41,46)(H3,39,42,43)/b44-32+

InChI Key

MHEVAWYMQXBNQP-CMXZEOLJSA-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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
N-acyl-amine
Aminoimidazole
Aryl bromide
Aryl halide
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Heteroaromatic compound
Azole
Imidazole
Ketoxime
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Oxime
Carboxylic acid derivative
Ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organobromide
Organohalogen compound
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	8.22	ChemAxon
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.91 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	213.29 m³·mol⁻¹	ChemAxon
Polarizability	85.81 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8208850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10033281

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid (NP0250335)

MOL for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

3D MOL for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

3D SDF for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

3D-SDF for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

PDB for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

3D PDB for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

SMILES for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

INCHI for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

Structure for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)

3D Structure for NP0250335 (n-(3-{2,6-dibromo-4-[(2e)-2-(hydroxyimino)-2-{[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]-c-hydroxycarbonimidoyl}ethyl]phenoxy}propyl)nonadecanimidic acid)