NP-MRD: Showing NP-Card for n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid (NP0287119)

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Record Information

Version

2.0

Created at

2022-09-09 16:01:59 UTC

Updated at

2022-09-09 16:01:59 UTC

NP-MRD ID

NP0287119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid

Description

N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid is found in Penicillium chrysogenum. Based on a literature review very few articles have been published on N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218022D          

 40 44  0  0  0  0            999 V2000
    1.4748   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -2.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -2.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -2.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -2.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -3.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -5.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426   -5.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9716   -5.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5426   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0405   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6931    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3274    3.1544    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   -2.9918    3.9081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0220    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
M  CHG  4  18   1  20  -1  36   1  38  -1
M  END

     RDKit          3D

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   -6.3838    1.3954    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    2.1327    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6066    1.5012   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7476    2.2671   -0.4300 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.7613    3.4938   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8516    1.6465   -0.9384 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.6021    0.1265   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836   -0.5963    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.5760    3.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.6736    3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.8536    4.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 23  1  0
 23  6  1  0
  6  5  1  0
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  4 25  1  0
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 35 39  1  0
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 36 38  1  0
 36 37  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 10 12  1  0
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 14 15  2  0
 15 16  1  0
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 17 21  1  0
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 17 18  1  0
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 18 19  2  0
 25 23  1  0
 31 28  1  0
 40 32  1  0
 13 10  1  0
 22 14  1  0
 24 56  1  0
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 24 58  1  0
 23 55  1  6
  6 45  1  1
  4 44  1  6
 29 59  1  0
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 29 61  1  0
 31 62  1  1
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 34 64  1  0
 39 65  1  0
 40 66  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  6
 15 51  1  0
 16 52  1  0
 21 53  1  0
 22 54  1  0
M  CHG  4  18   1  20  -1  36   1  38  -1
M  END


  Mrv1652309092218022D          

 40 44  0  0  0  0            999 V2000
    1.4748   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2902   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -2.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3547   -2.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9918    3.9081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0220    2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
M  CHG  4  18   1  20  -1  36   1  38  -1
M  END
> <DATABASE_ID>
NP0287119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(OC(N1C(=O)C1(C)OC1C1=CC=C(C=C1)[N+]([O-])=O)C(C)=O)N=C(O)C1(C)OC1C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N4O10/c1-13-21(27-23(32)25(3)19(39-25)15-5-9-17(10-6-15)29(34)35)38-22(14(2)31)28(13)24(33)26(4)20(40-26)16-7-11-18(12-8-16)30(36)37/h5-13,19-22H,1-4H3,(H,27,32)

> <INCHI_KEY>
JVDDIVGIOPXACU-UHFFFAOYSA-N

> <FORMULA>
C26H26N4O10

> <MOLECULAR_WEIGHT>
554.512

> <EXACT_MASS>
554.164893053

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80193836810906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid

> <JCHEM_LOGP>
4.038054653333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.476060461486487

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.447727823188914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9634273725675548

> <JCHEM_POLAR_SURFACE_AREA>
190.54

> <JCHEM_REFRACTIVITY>
134.0399

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.753  -1.974   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.078  -3.358   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.939  -4.635   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.542  -3.465   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.274  -4.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.769  -4.399   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.948  -5.389   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.395  -4.862   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.663  -3.345   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.575  -5.852   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.755  -4.862   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.805  -7.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.345  -7.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.679  -7.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.679  -9.496   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.013 -10.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.346  -9.496   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -11.680 -10.266   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0     -13.014  -9.496   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.680 -11.806   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0     -10.346  -7.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.013  -7.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.876  -2.863   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.182  -2.047   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.448  -2.286   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.076  -0.791   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.405  -0.367   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.183   0.278   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.322   1.555   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.429  -0.627   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.590   0.905   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.495   2.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.027   1.990   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.932   3.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.306   4.642   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -6.211   5.888   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0      -7.743   5.727   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.585   7.295   0.000  0.00  0.00           O-1
HETATM   39  C   UNK     0      -3.774   4.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.869   3.557   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   10   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   14                                                       
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    4   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   28   32                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   32                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidate	Generator

Chemical Formula

C₂₆H₂₆N₄O₁₀

Average Mass

554.5120 Da

Monoisotopic Mass

554.16489 Da

IUPAC Name

N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid

Traditional Name

N-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC1C(OC(N1C(=O)C1(C)OC1C1=CC=C(C=C1)[N+]([O-])=O)C(C)=O)N=C(O)C1(C)OC1C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C26H26N4O10/c1-13-21(27-23(32)25(3)19(39-25)15-5-9-17(10-6-15)29(34)35)38-22(14(2)31)28(13)24(33)26(4)20(40-26)16-7-11-18(12-8-16)30(36)37/h5-13,19-22H,1-4H3,(H,27,32)

InChI Key

JVDDIVGIOPXACU-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
Penicillium chrysogenum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Oxirane carboxylic acid or derivatives
Tertiary carboxylic acid amide
Oxazolidine
Organic nitro compound
C-nitro compound
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.04	ChemAxon
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.04 m³·mol⁻¹	ChemAxon
Polarizability	51.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163193921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid (NP0287119)

MOL for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

3D MOL for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

3D SDF for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

3D-SDF for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

PDB for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

3D PDB for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

SMILES for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

INCHI for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

Structure for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)

3D Structure for NP0287119 (n-{2-acetyl-4-methyl-3-[2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-1,3-oxazolidin-5-yl}-2-methyl-3-(4-nitrophenyl)oxirane-2-carboximidic acid)