NP-MRD: Showing NP-Card for (2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid (NP0142630)

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Record Information

Version

2.0

Created at

2022-09-01 21:12:57 UTC

Updated at

2022-09-01 21:12:57 UTC

NP-MRD ID

NP0142630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid

Description

(2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223122D          

 26 26  0  0  1  0            999 V2000
   12.3882   12.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   11.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181   11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882   10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983   10.0755    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8481    9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    9.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979    9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    7.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    8.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9873    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    7.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    7.2691    0.0000 N   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
    3.7467    6.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    8.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    6.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   11.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   11.9464    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -6.2676    4.0555   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859    3.1742   -1.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    2.1555   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    0.9400   -0.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    2.3024   -0.6794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    1.2863   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.5989   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    0.5944   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.8219   -0.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7595   -1.6359   -0.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -2.2990   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -3.3643   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -2.0830   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -1.1527    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.9094    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.1279    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    0.3864    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    1.7628    3.4744 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.3620    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -0.0935    2.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    0.8668    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -1.3646    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521   -2.4279    0.3575 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -1.6530    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.8911    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -1.6346    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.0959    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    0.0498   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    0.9552   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    3.0900   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.3170   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.2748   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    1.9098    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    2.5586   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.9866   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    0.5267   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -1.1427   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -3.0940   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -2.7131   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.5317    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    0.7044    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5664    0.7057    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213    0.7711    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647    1.8681    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -2.4678   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -0.4605    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 25  1  0
 25 27  1  0
 25 26  2  0
 15 24  1  0
 24 22  2  0
 22 23  1  0
 22 19  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 16 41  1  0
 14 40  1  0
 13 39  1  0
 12 38  1  0
  9 37  1  6
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  5 30  1  0
  4 28  1  0
  4 29  1  0
  2  1  1  0
 27 46  1  0
 24 45  1  0
M  END


  Mrv1652309012223122D          

 26 26  0  0  1  0            999 V2000
   12.3882   12.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582   11.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181   11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882   10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983   10.0755    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8481    9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    9.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979    9.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    9.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    7.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    8.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9873    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    7.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    7.2691    0.0000 N   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
    3.7467    6.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    8.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    6.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   11.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   11.9464    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(C=CC(O)=N[C@H](CCCNC(N)=N)C(O)=O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1

> <INCHI_KEY>
GKHMZHGZTZCUKR-GFCCVEGCSA-N

> <FORMULA>
C16H20Br2N4O4

> <MOLECULAR_WEIGHT>
492.168

> <EXACT_MASS>
489.985131

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.170722512938625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.2158688726030276

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.356369970313096

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3771715392976698

> <JCHEM_PKA_STRONGEST_BASIC>
12.171263840121908

> <JCHEM_POLAR_SURFACE_AREA>
141.01999999999998

> <JCHEM_REFRACTIVITY>
116.01360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      23.125  23.173   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.629  21.718   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      22.620  20.554   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.125  19.099   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      24.637  18.808   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      22.116  17.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.604  18.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.596  17.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.084  17.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.076  16.188   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.580  14.733   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      15.563  16.479   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.555  15.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.043  15.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.035  14.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.522  14.733   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.514  13.569   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.994  12.696   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       7.498  15.315   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      15.059  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.571  13.569   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.051  12.696   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.100  19.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.108  20.845   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0      20.604  22.300   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    7   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
(2R)-5-Carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoate	Generator

Chemical Formula

C₁₆H₂₀Br₂N₄O₄

Average Mass

492.1680 Da

Monoisotopic Mass

489.98513 Da

IUPAC Name

(2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid

Traditional Name

(2R)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(C=CC(O)=N[C@H](CCCNC(N)=N)C(O)=O)C=C1Br

InChI Identifier

InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1

InChI Key

GKHMZHGZTZCUKR-GFCCVEGCSA-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 arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Halobenzene
Bromobenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Imine
Carbonyl group
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	1.75	ALOGPS
logP	1.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	12.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.01 m³·mol⁻¹	ChemAxon
Polarizability	42.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162929896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid (NP0142630)

MOL for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

3D MOL for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

3D SDF for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

3D-SDF for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

PDB for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

3D PDB for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

SMILES for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

INCHI for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

Structure for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)

3D Structure for NP0142630 ((2r)-5-carbamimidamido-2-{[3-(3,5-dibromo-4-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}pentanoic acid)