NP-MRD: Showing NP-Card for sintokamide E (NP0038621)

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Record Information

Version

2.0

Created at

2021-06-20 21:15:48 UTC

Updated at

2021-06-30 00:11:30 UTC

NP-MRD ID

NP0038621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sintokamide E

Provided By

JEOL Database JEOL Logo

Description

Sintokamide E belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. sintokamide E is found in Dysidea sp. sintokamide E was first documented in 2008 (Sadar, M. D., et al.). Based on a literature review very few articles have been published on Sintokamide E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123153D          

 54 54  0  0  0  0            999 V2000
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    4.8360   -0.2854    4.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3492   -0.1995    4.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.1419    5.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.5617    2.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.5045    2.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7243   -1.5586    3.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123153D          

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   -2.1978    1.0664   -4.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    2.0951   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.5654   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.0646   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.5420   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.4869   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -2.0337   -3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.7661   -3.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.1696   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -2.2105   -4.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -4.3651   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -4.2345   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.4086   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  0  0  0  0
  5  3  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 16 23  1  0  0  0  0
 20 21  1  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  1  0  0  0
 25 27  1  0  0  0  0
 23 20  1  0  0  0  0
 21 22  1  0  0  0  0
 20 19  2  0  0  0  0
  8  9  1  0  0  0  0
 19 17  1  0  0  0  0
 10 12  1  0  0  0  0
 17 16  1  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  1  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  6 34  1  6  0  0  0
  5 33  1  0  0  0  0
 23 45  1  6  0  0  0
 19 41  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  6  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C(=O)N1C(=O)C([H])=C(OC([H])([H])[H])[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H27Cl3N2O4/c1-6-15(24)22-12(8-11(4)18(19,20)21)17(26)23-13(7-10(2)3)14(27-5)9-16(23)25/h9-13H,6-8H2,1-5H3,(H,22,24)/t11-,12+,13-/m0/s1

> <INCHI_KEY>
YJCXZJZJBDKQTD-XQQFMLRXSA-N

> <FORMULA>
C18H27Cl3N2O4

> <MOLECULAR_WEIGHT>
441.77

> <EXACT_MASS>
440.1036405

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.00321072813484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.990876741666665

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153576792147726

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.043187363945647

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6463251654943503

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
108.45919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    5.1819    0.1021    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.2854    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1995    4.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.1419    5.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.5617    2.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.5045    2.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7243   -1.5586    3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -2.9701    3.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8549   -3.6201    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -3.8942    4.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2898   -3.1567    5.6805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -4.2750    3.1297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -5.4603    4.6135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.6117    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.9332    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.3243    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.3614    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.6712    1.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6926   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.2082   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.3367   -2.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.0576   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -0.5374   -1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5539   -2.0460   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -2.4213   -3.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7879   -1.8595   -3.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -3.9461   -3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.5549    6.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.0282    6.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.1306    6.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.3122    4.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    0.3765    3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.7901    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.4992    2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.1221    4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.6785    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -2.8380    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -3.0944    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -3.6106    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -4.6563    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    1.2671   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.0664   -4.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    2.0951   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.5654   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.0646   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.5420   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.4869   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -2.0337   -3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.7661   -3.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.1696   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -2.2105   -4.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -4.3651   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -4.2345   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.4086   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  0
  5  3  1  0
  8  7  1  0
  3  2  1  0
 14 15  2  0
  2  1  1  0
  3  4  2  0
 14 16  1  0
 17 18  2  0
 16 23  1  0
 20 21  1  0
  7  6  1  0
 23 24  1  0
 24 25  1  0
  6  5  1  0
 25 26  1  0
 10 11  1  1
 25 27  1  0
 23 20  1  0
 21 22  1  0
 20 19  2  0
  8  9  1  0
 19 17  1  0
 10 12  1  0
 17 16  1  0
 10 13  1  0
  8 10  1  0
  8 37  1  1
  7 35  1  0
  7 36  1  0
  6 34  1  6
  5 33  1  0
 23 45  1  6
 19 41  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  6
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.182   0.102   5.975  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.836  -0.285   4.549  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.349  -0.200   4.270  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.515   0.142   5.099  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.024  -0.562   2.985  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.659  -0.504   2.463  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.724  -1.559   3.099  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.314  -2.970   3.403  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.855  -3.620   2.117  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.297  -3.894   4.149  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -0.290  -3.157   5.681  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.134  -4.275   3.130  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.068  -5.460   4.614  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       1.737  -0.612   0.920  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.802  -0.933   0.377  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.607  -0.324   0.170  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.533   0.361   0.579  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.883   0.671   1.702  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.320   0.693  -0.615  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.647   0.208  -1.664  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.928   0.337  -2.996  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.109   1.058  -3.335  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.600  -0.537  -1.270  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.554  -2.046  -1.599  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.569  -2.421  -3.094  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.788  -1.859  -3.826  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.536  -3.946  -3.241  0.00  0.00           C+0
HETATM   28  H   UNK     0       4.680  -0.555   6.693  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.261   0.028   6.139  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.873   1.131   6.189  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.166  -1.312   4.356  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.359   0.377   3.850  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.758  -0.790   2.320  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.292   0.499   2.704  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.374  -1.122   4.042  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.169  -1.679   2.478  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.170  -2.838   4.079  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.744  -3.094   1.759  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.109  -3.611   1.315  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.167  -4.656   2.270  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.227   1.267  -0.574  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.198   1.066  -4.425  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.046   2.095  -2.991  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.998   0.565  -2.926  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.493  -0.065  -1.693  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.405  -2.542  -1.114  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.340  -2.487  -1.135  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.335  -2.034  -3.577  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.766  -0.766  -3.856  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.720  -2.170  -3.341  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.814  -2.211  -4.863  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.349  -4.365  -2.752  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.500  -4.234  -4.297  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.423  -4.409  -2.794  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   33                                                  
CONECT    6   14    7    5   34                                             
CONECT    7    8    6   35   36                                             
CONECT    8    7    9   10   37                                             
CONECT    9    8   38   39   40                                             
CONECT   10   11   12   13    8                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   23   17                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   17   41                                                  
CONECT   20   21   23   19                                                  
CONECT   21   20   22                                                       
CONECT   22   21   42   43   44                                             
CONECT   23   16   24   20   45                                             
CONECT   24   23   25   46   47                                             
CONECT   25   24   26   27   48                                             
CONECT   26   25   49   50   51                                             
CONECT   27   25   52   53   54                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

RDKit          3D

54 54  0  0  0  0  0  0  0  0999 V2000
    5.1819    0.1021    5.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.2854    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1995    4.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.1419    5.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -0.5617    2.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.5045    2.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7243   -1.5586    3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -2.9701    3.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8549   -3.6201    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -3.8942    4.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2898   -3.1567    5.6805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -4.2750    3.1297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -5.4603    4.6135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.6117    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.9332    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.3243    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.3614    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.6712    1.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.6926   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.2082   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.3367   -2.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.0576   -3.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -0.5374   -1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5539   -2.0460   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -2.4213   -3.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7879   -1.8595   -3.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -3.9461   -3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.5549    6.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.0282    6.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.1306    6.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.3122    4.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    0.3765    3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.7901    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.4992    2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.1221    4.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.6785    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -2.8380    4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -3.0944    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -3.6106    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -4.6563    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    1.2671   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.0664   -4.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    2.0951   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.5654   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.0646   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.5420   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.4869   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -2.0337   -3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -0.7661   -3.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.1696   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -2.2105   -4.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -4.3651   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -4.2345   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.4086   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 14  1  0
  5  3  1  0
  8  7  1  0
  3  2  1  0
 14 15  2  0
  2  1  1  0
  3  4  2  0
 14 16  1  0
 17 18  2  0
 16 23  1  0
 20 21  1  0
  7  6  1  0
 23 24  1  0
 24 25  1  0
  6  5  1  0
 25 26  1  0
 10 11  1  1
 25 27  1  0
 23 20  1  0
 21 22  1  0
 20 19  2  0
  8  9  1  0
 19 17  1  0
 10 12  1  0
 17 16  1  0
 10 13  1  0
  8 10  1  0
  8 37  1  1
  7 35  1  0
  7 36  1  0
  6 34  1  6
  5 33  1  0
 23 45  1  6
 19 41  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  6
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₇Cl₃N₂O₄

Average Mass

441.7700 Da

Monoisotopic Mass

440.10364 Da

IUPAC Name

N-[(2R,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide

Traditional Name

N-[(2R,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C(=O)N1C(=O)C([H])=C(OC([H])([H])[H])[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C18H27Cl3N2O4/c1-6-15(24)22-12(8-11(4)18(19,20)21)17(26)23-13(7-10(2)3)14(27-5)9-16(23)25/h9-13H,6-8H2,1-5H3,(H,22,24)/t11-,12+,13-/m0/s1

InChI Key

YJCXZJZJBDKQTD-XQQFMLRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysidea sp.	JEOL database	Sadar, M. D., et al, Org. Lett. 10, 4947 (2008)

Chemical Taxonomy

Classification

Not classified

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	3.27	ALOGPS
logP	2.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.46 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	1	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

27023400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45140268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sadar, M. D., et al. (2008). Sadar, M. D., et al, Org. Lett. 10, 4947 (2008). Org. Lett..

Showing NP-Card for sintokamide E (NP0038621)

MOL for NP0038621 (sintokamide E)

3D MOL for NP0038621 (sintokamide E)

3D SDF for NP0038621 (sintokamide E)

3D-SDF for NP0038621 (sintokamide E)

PDB for NP0038621 (sintokamide E)

3D PDB for NP0038621 (sintokamide E)

SMILES for NP0038621 (sintokamide E)

INCHI for NP0038621 (sintokamide E)

Structure for NP0038621 (sintokamide E)

3D Structure for NP0038621 (sintokamide E)