NP-MRD: Showing NP-Card for (S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide (NP0010213)

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Record Information

Version

2.0

Created at

2021-01-05 19:48:38 UTC

Updated at

2021-07-15 17:05:27 UTC

NP-MRD ID

NP0010213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide

Provided By

NPAtlas

Description

(2S)-3-methyl-N-[(E)-2-[7-(3-methylbut-2-en-1-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. (S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide is found in Aspergillus and Aspergillus sclerotiorum. Based on a literature review very few articles have been published on (2S)-3-methyl-N-[(E)-2-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethenyl]-2-(N-methylacetamido)butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106563D          

 59 60  0  0  0  0            999 V2000
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   -5.9825    1.2408    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538    1.6168    2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.0634    1.5419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -0.8733    2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117   -0.7588    0.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2364   -0.2236    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    0.7139    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.7301   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.2192   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5215   -0.6656    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -1.6129    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -1.0517    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    0.2394    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6570    0.2516   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -0.8026   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8259    2.7544   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    1.7534   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    0.4903   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4617   -1.4953   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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  6 26  1  0  0  0  0
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M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106563D          

 59 60  0  0  0  0            999 V2000
   -5.6353    2.3163    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    1.2408    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5983    0.2394    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8259    2.7544   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    1.7534   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    0.4903   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591   -1.1328   -0.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6340   -0.0582   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474   -2.1885   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    2.1095    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016    2.4038   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588    3.3133    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -1.1148    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.2079    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -1.7527    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -1.8293    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.4953   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.8033   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -2.0344    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -2.6512    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -1.5683    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    1.9078    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    0.3097    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.6429   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7153   -2.2950   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -1.9605   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -1.7232    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -1.9681    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361   -0.3643    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    3.2355   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    3.7527   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    2.0095   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.7042   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    0.7444   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.4932   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    0.2622   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -3.0228    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947   -1.7484    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216   -2.5522   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  1  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  6  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(\C([H])=C(/[H])C1=C([H])N([H])C2=C(C([H])=C([H])C([H])=C12)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O2/c1-15(2)10-11-18-8-7-9-20-19(14-25-21(18)20)12-13-24-23(28)22(16(3)4)26(6)17(5)27/h7-10,12-14,16,22,25H,11H2,1-6H3,(H,24,28)/b13-12+/t22-/m0/s1

> <INCHI_KEY>
WHFCSKJBZCDEKG-GNNUASRNSA-N

> <FORMULA>
C23H31N3O2

> <MOLECULAR_WEIGHT>
381.52

> <EXACT_MASS>
381.24162725

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.085048865006385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-methyl-N-[(E)-2-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethenyl]-2-(N-methylacetamido)butanamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.703182387000001

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.525204834652207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.897594036770979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.479255170885137

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
115.34230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-methyl-N-[(E)-2-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethenyl]-2-(N-methylacetamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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    1.8641    1.7534   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6340   -0.0582   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8698   -1.7232    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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  6  7  1  0
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  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
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 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 25 12  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  1
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  6
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.635   2.316   0.530  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.982   1.241   1.474  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.854   1.617   2.357  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.518  -0.063   1.542  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.059  -0.873   2.672  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.612  -0.759   0.663  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.236  -0.224   0.666  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.872   0.714   1.436  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.251  -0.730  -0.191  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.899  -0.219  -0.206  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.123  -0.985   0.055  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.522  -0.666   0.089  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.516  -1.613   0.384  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.729  -1.052   0.349  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.598   0.239   0.043  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.572   1.189  -0.100  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.038   0.963   0.071  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.657   0.252  -1.057  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.424  -0.803  -0.863  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.027  -1.493  -2.055  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.711  -1.267   0.517  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.160   2.480  -0.430  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.826   2.754  -0.596  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.864   1.753  -0.440  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.236   0.490  -0.120  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.159  -1.133  -0.668  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.634  -0.058  -1.570  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.247  -2.188  -0.437  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.663   2.110   0.064  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.402   2.404  -0.272  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.559   3.313   1.077  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.117  -1.115   2.487  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.968  -0.208   3.554  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.430  -1.753   2.861  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.442  -1.829   1.135  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.462  -1.495  -0.842  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.803   0.803  -0.439  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.155  -2.034   0.280  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.336  -2.651   0.608  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.613  -1.568   0.535  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.555   1.908   0.342  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.134   0.310   0.981  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.448   0.643  -2.066  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.498  -0.710  -2.672  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.715  -2.295  -1.742  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.243  -1.960  -2.691  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.870  -1.723   1.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.584  -1.968   0.452  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.036  -0.364   1.114  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.932   3.236  -0.544  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.546   3.753  -0.848  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.843   2.010  -0.578  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.364  -1.704  -1.226  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.938   0.744  -1.789  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.886  -0.493  -2.602  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.640   0.262  -1.208  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.851  -3.023   0.177  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.095  -1.748   0.110  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.622  -2.552  -1.418  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   32   33   34                                             
CONECT    6    4    7   26   35                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   36                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   41   42                                             
CONECT   18   17   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   44   45   46                                             
CONECT   21   19   47   48   49                                             
CONECT   22   16   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   12   15                                                  
CONECT   26    6   27   28   53                                             
CONECT   27   26   54   55   56                                             
CONECT   28   26   57   58   59                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -5.6353    2.3163    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    1.2408    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6117   -0.7588    0.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1230   -0.9849    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6340   -0.0582   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474   -2.1885   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5588    3.3133    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -1.1148    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -0.2079    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4422   -1.8293    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.4953   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.8033   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -2.0344    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363   -2.6512    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -1.5683    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    1.9078    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    0.3097    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.6429   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -0.7096   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153   -2.2950   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -1.9605   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -1.7232    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839   -1.9681    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361   -0.3643    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    3.2355   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    3.7527   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    2.0095   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.7042   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    0.7444   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.4932   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    0.2622   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -3.0228    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947   -1.7484    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216   -2.5522   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  1  0
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 15 16  2  0
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 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
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 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 25 12  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  1
  9 36  1  0
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 11 38  1  0
 13 39  1  0
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 26 53  1  6
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 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-3-Methyl-N-[(e)-2-[7-(3-methylbut-2-en-1-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

(2S)-3-methyl-N-[(E)-2-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethenyl]-2-(N-methylacetamido)butanamide

Traditional Name

(2S)-3-methyl-N-[(E)-2-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]ethenyl]-2-(N-methylacetamido)butanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N(C)C(C)=O)C(=O)N\C=C\C1=CNC2=C1C=CC=C2CC=C(C)C

InChI Identifier

InChI=1S/C23H31N3O2/c1-15(2)10-11-18-8-7-9-20-19(14-25-21(18)20)12-13-24-23(28)22(16(3)4)26(6)17(5)27/h7-10,12-14,16,22,25H,11H2,1-6H3,(H,24,28)/b13-12+/t22-/m0/s1

InChI Key

WHFCSKJBZCDEKG-GNNUASRNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	21792207
Aspergillus sclerotiorum	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
Indole or derivatives
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Tertiary carboxylic acid amide
Heteroaromatic compound
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	4.04	ALOGPS
logP	3.7	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.34 m³·mol⁻¹	ChemAxon
Polarizability	45.09 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

NPAtlas ID

NPA001016

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54765278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide (NP0010213)

MOL for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

3D MOL for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

3D SDF for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

3D-SDF for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

PDB for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

3D PDB for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

SMILES for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

INCHI for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

Structure for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)

3D Structure for NP0010213 ((S,E)-3-methyl-2-(N-methylacetamido)-N-(2-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)vinyl)butanamide)