NP-MRD: Showing NP-Card for 3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid (NP0297195)

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Record Information

Version

2.0

Created at

2022-09-10 07:18:32 UTC

Updated at

2022-09-10 07:18:32 UTC

NP-MRD ID

NP0297195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid

Description

3-Methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid is found in Aspergillus melleus. Based on a literature review very few articles have been published on 3-methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209182D          

 28 29  0  0  0  0            999 V2000
   -0.5681    9.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    8.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    8.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    9.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    8.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    8.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    8.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    5.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    5.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    6.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    6.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    7.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 11 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  2  0  0  0  0
 10 28  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    5.1930    1.8118    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    0.5225    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.0987   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    1.2418   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -0.3174   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.0200   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -2.1637   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.2320   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -3.1783   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -2.0357   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.7366   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -2.6148   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -2.3028   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -1.0601    0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -0.4700   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -1.0984   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.8303    0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5375    1.9603   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001    1.8370   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    2.1802   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.6306    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970    0.2511    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.8129    2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    0.6320    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    1.1425    3.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.4635   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -0.0337   -0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -0.9755   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    2.1743    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    2.5203    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.1832    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    1.8959   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342    0.7981   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    1.8873   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -0.4701   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.5229   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -1.1878   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577   -2.2876   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -4.1134   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -4.0125   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -3.6045   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -3.0249   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.6682   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    1.1136    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    2.8788    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    0.8660   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    2.0558   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    2.5827   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    3.2267   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.9889   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    1.5477   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -0.5325    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -0.1709   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.1070    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    1.4284    4.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    0.7800    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -0.3888    4.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.1300    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    0.8905    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 18 17  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 26  2  0
 26 27  1  0
 27 28  1  0
 28  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 10 11  1  0
 10 28  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 18 45  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 17 44  1  1
 22 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 16 43  1  0
 13 42  1  0
 12 41  1  0
 26 58  1  0
 27 59  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  2 31  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309102209182D          

 28 29  0  0  0  0            999 V2000
   -0.5681    9.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    8.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    8.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    9.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    8.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    8.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    8.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    5.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    5.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    6.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    6.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    7.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 11 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  2  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N(C)C(C)=O)C(O)=NC=CC1=CNC2=C(C=CC=C12)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O2/c1-8-23(5,6)19-11-9-10-18-17(14-25-20(18)19)12-13-24-22(28)21(15(2)3)26(7)16(4)27/h8-15,21,25H,1H2,2-7H3,(H,24,28)

> <INCHI_KEY>
KIEYKCOFHFINQI-UHFFFAOYSA-N

> <FORMULA>
C23H31N3O2

> <MOLECULAR_WEIGHT>
381.52

> <EXACT_MASS>
381.24162725

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.26688839124573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidic acid

> <JCHEM_LOGP>
1.8349376641318864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.586095915534568

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.921331836057166

> <JCHEM_PKA_STRONGEST_BASIC>
11.97925013804199

> <JCHEM_POLAR_SURFACE_AREA>
68.69

> <JCHEM_REFRACTIVITY>
114.93220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.060  17.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.585  16.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.922  16.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.602  14.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.242  17.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.428  15.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.459  16.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.965  16.581   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.441  15.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.410  13.972   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.571  12.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.905  11.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.905  10.130   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.239   9.360   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.239   7.820   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.905   7.050   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.572   7.050   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.572   5.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.906   4.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.239   4.740   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.906   7.820   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.906   9.360   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.240   7.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.573   7.820   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.240   5.510   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.164  11.814   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.134  12.958   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.904  14.292   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   11   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    6   10                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-Methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidate	Generator

Chemical Formula

C₂₃H₃₁N₃O₂

Average Mass

381.5200 Da

Monoisotopic Mass

381.24163 Da

IUPAC Name

3-methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidic acid

Traditional Name

3-methyl-N-{2-[7-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethenyl}-2-(N-methylacetamido)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N(C)C(C)=O)C(O)=NC=CC1=CNC2=C(C=CC=C12)C(C)(C)C=C

InChI Identifier

InChI=1S/C23H31N3O2/c1-8-23(5,6)19-11-9-10-18-17(14-25-20(18)19)12-13-24-22(28)21(15(2)3)26(7)16(4)27/h8-15,21,25H,1H2,2-7H3,(H,24,28)

InChI Key

KIEYKCOFHFINQI-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
Aspergillus melleus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Indole or derivatives
Indole
Fatty acyl
Benzenoid
Substituted pyrrole
N-acyl-amine
Fatty amide
Heteroaromatic compound
Acetamide
Tertiary carboxylic acid amide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.83	ChemAxon
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	11.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.93 m³·mol⁻¹	ChemAxon
Polarizability	44.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163064103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid (NP0297195)

MOL for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

3D MOL for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

3D SDF for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

3D-SDF for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

PDB for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

3D PDB for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

SMILES for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

INCHI for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

Structure for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)

3D Structure for NP0297195 (3-methyl-n-{2-[7-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]ethenyl}-2-(n-methylacetamido)butanimidic acid)