NP-MRD: Showing NP-Card for n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid (NP0202602)

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Record Information

Version

2.0

Created at

2022-09-04 21:51:04 UTC

Updated at

2022-09-04 21:51:04 UTC

NP-MRD ID

NP0202602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

Description

N-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on N-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223512D          

 29 29  0  0  0  0            999 V2000
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    3.6998    0.0000 C   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  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 15 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  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  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -4.0829   -2.7311   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -1.3488   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -0.3798   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.7474   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.4868    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    2.6512    1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.1861    1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556    2.0109    2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    3.0935    2.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668    1.3832    3.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2313    0.2841    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.0692    1.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8438    0.1661   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -0.7434   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    0.1600   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    1.0817   -2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.2464   -3.8608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.0103   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.3584   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -1.7218   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -3.0781   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.8281   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.7684   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -0.2486    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.1946    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    0.6358    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    0.5294    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    0.2613   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    2.0976    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -3.0027   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -3.1827    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898   -3.2142   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.3540   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372    1.7644    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0535   -0.4595    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -0.9147    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -0.8451   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    0.7603   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168    0.6850    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.6495   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -1.7989   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    1.7135   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.2121    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    0.6897   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -3.7853   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.1598   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -1.3262   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   -1.7631   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -0.0684   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.9846    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.7025    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -1.2524    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.0781    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955    1.3990    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.4478    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -0.3957    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    1.0254   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7540    0.3756   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -0.7744   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    2.1964    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    2.6946   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    2.4799    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 15 16  2  0
 16 17  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 12  1  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 14 40  1  0
 14 41  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 16 42  1  0
  4 33  1  0
 12 36  1  1
 13 37  1  0
 13 38  1  0
 13 39  1  0
 11 35  1  0
 10 34  1  0
M  END


  Mrv1652309042223512D          

 29 29  0  0  0  0            999 V2000
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    5.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5770    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    3.6998    0.0000 C   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  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 15 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  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  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(CN=C(O)CCCCC(C)(C)C)=CCl)=CC(=O)N1C(C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33ClN2O4/c1-16-9-10-20(27)25(16)21(28)13-18(29-5)12-17(14-23)15-24-19(26)8-6-7-11-22(2,3)4/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3,(H,24,26)

> <INCHI_KEY>
XXFDGELVIZKSQK-UHFFFAOYSA-N

> <FORMULA>
C22H33ClN2O4

> <MOLECULAR_WEIGHT>
424.97

> <EXACT_MASS>
424.2128853

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93691992463736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

> <JCHEM_LOGP>
3.8706886559999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.475458907284473

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.958962513564424

> <JCHEM_PKA_STRONGEST_BASIC>
3.8713469132101257

> <JCHEM_POLAR_SURFACE_AREA>
79.2

> <JCHEM_REFRACTIVITY>
118.0826

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.608   8.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.274   9.010   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.274  10.550   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -2.941   9.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.275   8.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.609   9.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.609  10.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.942   8.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.276   9.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.610   8.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.943   9.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.277   8.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.611   7.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.047   9.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.507   6.906   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(Chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidate	Generator

Chemical Formula

C₂₂H₃₃ClN₂O₄

Average Mass

424.9700 Da

Monoisotopic Mass

424.21289 Da

IUPAC Name

N-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

Traditional Name

N-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid

CAS Registry Number

Not Available

SMILES

COC(CC(CN=C(O)CCCCC(C)(C)C)=CCl)=CC(=O)N1C(C)C=CC1=O

InChI Identifier

InChI=1S/C22H33ClN2O4/c1-16-9-10-20(27)25(16)21(28)13-18(29-5)12-17(14-23)15-24-19(26)8-6-7-11-22(2,3)4/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3,(H,24,26)

InChI Key

XXFDGELVIZKSQK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Carboxylic acid imide, n-substituted
N-acyl-amine
Vinylogous ester
Pyrroline
Dicarboximide
Carboxylic acid imide
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	3.87	ChemAxon
pKa (Strongest Acidic)	5.96	ChemAxon
pKa (Strongest Basic)	3.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.08 m³·mol⁻¹	ChemAxon
Polarizability	45.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162815699

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-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid (NP0202602)

MOL for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D MOL for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D SDF for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D-SDF for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

PDB for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D PDB for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

SMILES for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

INCHI for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

Structure for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)

3D Structure for NP0202602 (n-[2-(chloromethylidene)-4-methoxy-6-(2-methyl-5-oxo-2h-pyrrol-1-yl)-6-oxohex-4-en-1-yl]-6,6-dimethylheptanimidic acid)