NP-MRD: Showing NP-Card for 4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid (NP0322978)

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Record Information

Version

2.0

Created at

2022-09-12 02:06:11 UTC

Updated at

2022-09-12 02:06:11 UTC

NP-MRD ID

NP0322978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid

Description

4-Methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methyl-1H-indol-3-yl)ethyl]pentanimidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methyl-1H-indol-3-yl)ethyl]pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204062D          

 25 26  0  0  0  0            999 V2000
    6.2815   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -3.0487    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.8260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.4002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -4.2160    0.0315   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.7321   -0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.0561    0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6644   -1.2094    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -1.1463    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103   -0.6506    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -0.3513    2.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -0.1970   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.9697   -1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    0.2717    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.0049   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    0.5739    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    0.3555   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.2720   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -1.1045   -2.6998 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -0.1857   -1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -0.7295   -2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    0.4708   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    0.8130    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    1.5098    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    1.9655    1.9370 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    1.8607    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.8202    3.6832 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.5167    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.8189    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.4079   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.0551   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    0.2997   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    1.6415   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    0.7651    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -1.5781    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.0389   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -2.1871    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1367   -1.2910   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.3883    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911   -0.8518    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    0.7254    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -0.7122    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476   -0.6232    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -1.2586   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.0993   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.4424   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    0.1107    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    1.6597    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -1.8380   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -0.3560   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -0.5387   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    0.5085   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    1.7884    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 13  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  1
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 24 49  1  0
M  END


  Mrv1652309122204062D          

 25 26  0  0  0  0            999 V2000
    6.2815   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -3.0487    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.8260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.4002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CC(C)C)C(O)=NCCC1=C(Br)N(C)C2=CC(Br)=C(Br)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H24Br3N3O/c1-10(2)7-15(22-3)18(25)23-6-5-11-12-8-13(19)14(20)9-16(12)24(4)17(11)21/h8-10,15,22H,5-7H2,1-4H3,(H,23,25)

> <INCHI_KEY>
KHRZQNJMQDSRQY-UHFFFAOYSA-N

> <FORMULA>
C18H24Br3N3O

> <MOLECULAR_WEIGHT>
538.122

> <EXACT_MASS>
534.946951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
46.49639334515684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methyl-1H-indol-3-yl)ethyl]pentanimidic acid

> <JCHEM_LOGP>
3.213944279072804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0481804850141545

> <JCHEM_PKA_STRONGEST_BASIC>
9.012030225049799

> <JCHEM_POLAR_SURFACE_AREA>
49.55

> <JCHEM_REFRACTIVITY>
114.18730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.725  -0.049   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.392  -0.819   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.392  -2.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.725  -3.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.059  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.393  -3.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.059  -0.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.058  -3.129   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.058  -4.669   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.724  -2.359   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.391  -3.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.057  -2.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.723  -3.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.562  -4.660   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       4.707  -5.691   0.000  0.00  0.00          Br+0
HETATM   16  N   UNK     0       2.056  -4.981   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.430  -6.387   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.286  -3.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.220  -3.327   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.696  -1.862   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0      -2.203  -1.542   0.000  0.00  0.00          Br+0
HETATM   22  C   UNK     0       0.334  -0.718   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      -0.142   0.747   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       1.841  -1.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.317  -2.502   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   13   18                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

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Synonyms

Value	Source
4-Methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methyl-1H-indol-3-yl)ethyl]pentanimidate	Generator

Chemical Formula

C₁₈H₂₄Br₃N₃O

Average Mass

538.1220 Da

Monoisotopic Mass

534.94695 Da

IUPAC Name

4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methyl-1H-indol-3-yl)ethyl]pentanimidic acid

Traditional Name

4-methyl-2-(methylamino)-N-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid

CAS Registry Number

Not Available

SMILES

CNC(CC(C)C)C(O)=NCCC1=C(Br)N(C)C2=CC(Br)=C(Br)C=C12

InChI Identifier

InChI=1S/C18H24Br3N3O/c1-10(2)7-15(22-3)18(25)23-6-5-11-12-8-13(19)14(20)9-16(12)24(4)17(11)21/h8-10,15,22H,5-7H2,1-4H3,(H,23,25)

InChI Key

KHRZQNJMQDSRQY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid amide
N-alkylindole
3-alkylindole
Indole
Indole or derivatives
Aryl bromide
Aryl halide
Fatty amide
N-acyl-amine
Fatty acyl
N-methylpyrrole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Amine
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organobromide
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.21	ChemAxon
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.19 m³·mol⁻¹	ChemAxon
Polarizability	46.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

163063173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid (NP0322978)

MOL for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

3D MOL for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

3D SDF for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

3D-SDF for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

PDB for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

3D PDB for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

SMILES for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

INCHI for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

Structure for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)

3D Structure for NP0322978 (4-methyl-2-(methylamino)-n-[2-(2,5,6-tribromo-1-methylindol-3-yl)ethyl]pentanimidic acid)