NP-MRD: Showing NP-Card for methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate (NP0264861)

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Record Information

Version

2.0

Created at

2022-09-08 08:38:09 UTC

Updated at

2022-09-08 08:38:09 UTC

NP-MRD ID

NP0264861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate

Description

Methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate is found in Pseudoceratina purpurea. Methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522492D          

 36 37  0  0  0  0            999 V2000
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    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
   10.7171  -10.3125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    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
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
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   -9.1644   -1.8431    2.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -1.2755    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2515   -1.4371    1.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8776   -2.2418    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775   -0.8322    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.5558    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    1.0396    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    0.1139   -0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.2161   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.9154   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    1.7525   -3.3495 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.0331   -2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.4398   -2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.5706   -2.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    1.7741   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    1.9414   -2.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.9866   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.0427   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.1113   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    0.0283   -2.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   -0.0519   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -1.0714    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.0539    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129   -0.0395    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -0.0253    3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -1.0789    4.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078    1.0031    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962    2.4070    2.3686 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    0.9664    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    2.0859   -3.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    3.2075   -3.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.2647   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -0.3699   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.3520    1.1076 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1101   -1.9134    4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1199   -0.6004    4.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7212   -2.2605    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3335   -2.1309   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7864   -3.3087    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9238   -1.9352   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -0.7293    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -1.4320    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    0.4935   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279    1.2444    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    2.0648   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    1.0085    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.5939   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.3437   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.7364   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    1.7074   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    2.6818   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    2.8062   -2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    0.2562   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -0.9626   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -1.8908   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967   -1.8821    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -2.0728    3.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -0.8565    4.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -1.0813    5.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706    1.7553   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    4.1228   -3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -0.7416   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 21 32  2  0
 32 33  1  0
 15 34  1  0
 34 35  2  0
 35 36  1  0
 35 11  1  0
 31 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
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  7 43  1  0
  7 44  1  0
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 14 49  1  0
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 28 60  1  0
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 31 62  1  0
 33 63  1  0
 34 64  1  0
M  END


  Mrv1533004161522492D          

 36 37  0  0  0  0            999 V2000
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    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
   10.7171  -10.3125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    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
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 21 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N(C)CCCOC1=C(Br)C=C(CCNC(=O)C(CC2=CC=C(OC)C(Br)=C2)=NO)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)

> <INCHI_KEY>
MEVGLLZJEYGKGP-UHFFFAOYSA-N

> <FORMULA>
C24H28Br3N3O6

> <MOLECULAR_WEIGHT>
694.215

> <EXACT_MASS>
690.952825

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
59.060075839406025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.255266412999998

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.373085939920205

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.165346824794687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9743006096985507

> <JCHEM_POLAR_SURFACE_AREA>
109.69000000000001

> <JCHEM_REFRACTIVITY>
147.19389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669 -23.100   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      12.003 -20.790   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      20.005 -19.250   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      25.340 -23.870   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.674 -21.560   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      28.007 -25.410   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      26.674 -26.180   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      34.676 -26.180   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0      32.008 -27.720   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      17.338 -23.870   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25                                                       
CONECT   34   15   35                                                       
CONECT   35   34   11   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
Methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamic acid	Generator

Chemical Formula

C₂₄H₂₈Br₃N₃O₆

Average Mass

694.2150 Da

Monoisotopic Mass

690.95282 Da

IUPAC Name

methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

Traditional Name

methyl N-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-N-methylcarbamate

CAS Registry Number

Not Available

SMILES

COC(=O)N(C)CCCOC1=C(Br)C=C(CCNC(=O)C(CC2=CC=C(OC)C(Br)=C2)=NO)C=C1Br

InChI Identifier

InChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)

InChI Key

MEVGLLZJEYGKGP-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
Pseudoceratina purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Fatty amide
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Methylcarbamate
Carbamic acid ester
Ketoxime
Carboxamide group
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxylic acid derivative
Ether
Oxime
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.12	ALOGPS
logP	5.26	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.69 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	147.19 m³·mol⁻¹	ChemAxon
Polarizability	59.06 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

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

73092013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate (NP0264861)

MOL for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

3D MOL for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

3D SDF for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

3D-SDF for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

PDB for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

3D PDB for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

SMILES for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

INCHI for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

Structure for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)

3D Structure for NP0264861 (methyl n-[3-(2,6-dibromo-4-{2-[3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamido]ethyl}phenoxy)propyl]-n-methylcarbamate)