NP-MRD: Showing NP-Card for methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate (NP0242927)

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Record Information

Version

2.0

Created at

2022-09-07 03:22:09 UTC

Updated at

2022-09-07 03:22:09 UTC

NP-MRD ID

NP0242927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate

Description

CHEMBL454956 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate is found in Rhodomela confervoides. CHEMBL454956 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515462D          

 43 45  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  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  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
    6.4873   -5.6915    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195   -4.2955    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -3.3861    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -3.8028    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -1.9452    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.4478   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -1.5064    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.9725    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.3582   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    1.0532   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.0574   -0.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.4219   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.4780   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    3.7850   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    4.9632    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    5.2151   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    5.8736    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2731    6.8571    1.8001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    4.4156    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    4.1502    0.7051 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    0.3383   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.3364    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.8389    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    0.7888    2.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.2968    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    0.1976    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.1448    3.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.3038    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -1.0469    1.0720 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.2524   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -0.8662   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -1.3384   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -2.7173   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -3.2469   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -4.6018   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575   -2.3760   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135   -2.9852   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -1.0681   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6171    0.1467   -2.5895 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -0.5486   -1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    1.3218   -2.1042 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -5.9221    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -6.1242   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101   -6.1037    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -1.4160    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -1.8074   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.4281   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.0829   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -2.5634    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.9631    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.5809    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.5880   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    2.5722   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    3.1010   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    6.0872    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    7.7077    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.7006   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -0.7000   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.2962    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.2751    4.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.2387    3.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.6934   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -0.1555   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -3.4154   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855   -4.9461   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -2.4966   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 11 23  1  0
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 21 13  1  0
 32 24  1  0
 42 34  1  0
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 29 63  1  0
 33 64  1  0
 33 65  1  0
 35 66  1  0
 37 67  1  0
 39 68  1  0
M  END


  Mrv1533004251515462D          

 43 45  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  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  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCNC(=O)N(CC1=CC(O)=C(O)C(Br)=C1Br)CC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C27H25Br5N2O9/c1-43-18(38)3-2-4-33-27(42)34(10-13-8-17(37)26(41)23(32)20(13)29)9-12-7-16(36)24(39)21(30)14(12)5-11-6-15(35)25(40)22(31)19(11)28/h6-8,35-37,39-41H,2-5,9-10H2,1H3,(H,33,42)

> <INCHI_KEY>
AVJJIWRKFRKGJG-UHFFFAOYSA-N

> <FORMULA>
C27H25Br5N2O9

> <MOLECULAR_WEIGHT>
921.022

> <EXACT_MASS>
915.747695

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
69.86284407300862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{[({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino}butanoate

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
7.019857099333333

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.834820270169183

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.286257289855288

> <JCHEM_PKA_STRONGEST_BASIC>
-1.60962940719714

> <JCHEM_POLAR_SURFACE_AREA>
180.01999999999998

> <JCHEM_REFRACTIVITY>
177.10260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      13.337  -7.700   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      16.004  -9.240   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0      22.673 -14.630   0.000  0.00  0.00          Br+0
HETATM   32  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   41 Br   UNK     0      22.673 -20.790   0.000  0.00  0.00          Br+0
HETATM   42  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   43 Br   UNK     0      20.005 -19.250   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₅Br₅N₂O₉

Average Mass

921.0220 Da

Monoisotopic Mass

915.74770 Da

IUPAC Name

methyl 4-{[({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino}butanoate

Traditional Name

methyl 4-{[({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino}butanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCCNC(=O)N(CC1=CC(O)=C(O)C(Br)=C1Br)CC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br

InChI Identifier

InChI=1S/C27H25Br5N2O9/c1-43-18(38)3-2-4-33-27(42)34(10-13-8-17(37)26(41)23(32)20(13)29)9-12-7-16(36)24(39)21(30)14(12)5-11-6-15(35)25(40)22(31)19(11)28/h6-8,35-37,39-41H,2-5,9-10H2,1H3,(H,33,42)

InChI Key

AVJJIWRKFRKGJG-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
Rhodomela confervoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Gamma amino acid or derivatives
2-halophenol
3-bromophenol
3-halophenol
2-bromophenol
Catechol
4-halophenol
4-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Fatty acid methyl ester
Phenol
Fatty acid ester
Aryl bromide
Fatty acyl
Aryl halide
Methyl ester
Carboxylic acid ester
Urea
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organobromide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organohalogen 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	5.45	ALOGPS
logP	7.02	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	180.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.1 m³·mol⁻¹	ChemAxon
Polarizability	69.86 Å³	ChemAxon
Number of Rings	3	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

11686649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate (NP0242927)

MOL for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

3D MOL for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

3D SDF for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

3D-SDF for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

PDB for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

3D PDB for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

SMILES for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

INCHI for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

Structure for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)

3D Structure for NP0242927 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-n-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino]butanoate)