NP-MRD: Showing NP-Card for methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate (NP0266407)

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Record Information

Version

2.0

Created at

2022-09-08 10:44:46 UTC

Updated at

2022-09-08 10:44:46 UTC

NP-MRD ID

NP0266407

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)-(c-hydroxycarbonimidoyl)amino]butanoate

Description

CHEMBL492152 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)-(c-hydroxycarbonimidoyl)amino]butanoate is found in Rhodomela confervoides. CHEMBL492152 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522392D          

 32 33  0  0  0  0            999 V2000
    2.8579   -7.4250    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
    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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    9.6554   -1.2905   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.3182   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -0.3426   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    0.6272   -0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -0.4112    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.8068   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.9289    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -0.1435    0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.0865    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.9224    1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.1086    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.8714    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.2213    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.9094   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    2.0203   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.6785   -2.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.4313   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    3.5399   -1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    1.7509   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    2.3723    0.2094 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.6529    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.1265    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.6588    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858   -0.2269    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -0.7017    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1371   -0.2497    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1093   -1.5966    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3841   -2.0601   -0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -2.0366   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998   -3.2713   -2.0500 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -1.5541   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -2.1548   -1.2058 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -2.3055   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3226   -0.6538    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -0.7164   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -1.3009   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -0.5686    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    1.7090    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    0.9133   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    1.0562    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.8588    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.9386   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.9441   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -1.8145    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.4969    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.6192   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.4795   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    3.8231   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.5209    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.0445    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    0.4513    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9915    0.4062    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4896   -2.7063   -1.0478 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
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 21 13  1  0
 31 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
M  END


  Mrv1533004171522392D          

 32 33  0  0  0  0            999 V2000
    2.8579   -7.4250    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
    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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCNC(=O)NCC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C20H21Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h6-7,26-27,29-30H,2-5,8H2,1H3,(H2,24,25,31)

> <INCHI_KEY>
MEVCZGFMVBBZMZ-UHFFFAOYSA-N

> <FORMULA>
C20H21Br3N2O7

> <MOLECULAR_WEIGHT>
641.107

> <EXACT_MASS>
637.88989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60911911563939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)carbamoyl]amino}butanoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.141333308999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.368895937488018

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.643269792746179

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6724355424238997

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
128.3859

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335 -13.860   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      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      22.673 -14.630   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      22.673 -20.790   0.000  0.00  0.00          Br+0
HETATM   31  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   32 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                                                       
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   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁Br₃N₂O₇

Average Mass

641.1070 Da

Monoisotopic Mass

637.88989 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)CCCNC(=O)NCC1=CC(O)=C(O)C(Br)=C1CC1=CC(O)=C(O)C(Br)=C1Br

InChI Identifier

InChI=1S/C20H21Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h6-7,26-27,29-30H,2-5,8H2,1H3,(H2,24,25,31)

InChI Key

MEVCZGFMVBBZMZ-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	3.79	ALOGPS
logP	4.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	148.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.39 m³·mol⁻¹	ChemAxon
Polarizability	51.61 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

11671852

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)-(c-hydroxycarbonimidoyl)amino]butanoate (NP0266407)

MOL for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

3D MOL for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

3D SDF for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

3D-SDF for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

PDB for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

3D PDB for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

SMILES for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

INCHI for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

Structure for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)

3D Structure for NP0266407 (methyl 4-[n-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-(c-hydroxycarbonimidoyl)amino]butanoate)