NP-MRD: Showing NP-Card for Dysideaproline C (NP0003858)

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Record Information

Version

2.0

Created at

2020-12-09 01:24:54 UTC

Updated at

2021-07-15 16:47:34 UTC

NP-MRD ID

NP0003858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dysideaproline C

Provided By

NPAtlas

Description

Dysideaproline C is found in Dysidea sp. and Unknown sp.. Based on a literature review very few articles have been published on 4,4-dichloro-N-{5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117503D          

 53 54  0  0  0  0            999 V2000
    4.9478   -0.6645   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -1.9659   -1.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125   -2.0908   -0.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2941   -1.0398   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.1622   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.0062    0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.0357    0.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5061    0.6835    2.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4162    1.7852    2.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3041    2.9582    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4309    1.0186    5.2065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1190   -0.1746    0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6830    0.5086   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3150   -3.0336   -2.8963 Cl  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  1  0  0  0  0
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 20 50  1  6  0  0  0
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M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117503D          

 53 54  0  0  0  0            999 V2000
    4.9478   -0.6645   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3316    0.0357    0.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4651   -1.6475    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -1.2570   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.2720    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.1561   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    2.0640   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.1317    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.7209   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.7199   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.1797   -5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -2.9869   -0.5527 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 20 16  1  0  0  0  0
 25 21  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
  2 32  1  6  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  6  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  1  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  6  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  6  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0003858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(Cl)Cl)[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C1=NC([H])=C([H])S1)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H25Cl4N3O2S/c1-10(15(19)20)8-12(24-14(26)9-11(2)16(21)22)18(27)25-6-3-4-13(25)17-23-5-7-28-17/h5,7,10-13,15-16H,3-4,6,8-9H2,1-2H3,(H,24,26)/t10-,11+,12+,13+/m0/s1

> <INCHI_KEY>
XBWIEMGIJNHGIK-UHFFFAOYSA-N

> <FORMULA>
C18H25Cl4N3O2S

> <MOLECULAR_WEIGHT>
489.28

> <EXACT_MASS>
487.042159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.71991520956712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-4,4-dichloro-N-[(2R,4S)-5,5-dichloro-4-methyl-1-oxo-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.741397673333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.037965442772837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55651492723896

> <JCHEM_PKA_STRONGEST_BASIC>
2.118096903241157

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
115.46509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4,4-dichloro-N-[(2R,4S)-5,5-dichloro-4-methyl-1-oxo-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.9478   -0.6645   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -1.9659   -1.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125   -2.0908   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -1.0398   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.1622   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.0062    0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.0357    0.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5061    0.6835    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    1.7852    2.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3041    2.9582    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    2.3061    4.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4309    1.0186    5.2065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    3.6168    4.3960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -0.6753    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.8075    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.1746    0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.8649    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.2816    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    1.5532    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    1.0075   -0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6830    0.5086   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    0.9389   -2.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.3973   -3.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -0.6125   -4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.7213   -2.8779 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -3.0859   -1.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3150   -3.0336   -2.8963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -4.6776   -1.4255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.1356   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   -0.3438   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -0.8448   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.0729   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -2.1457    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -3.0745   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -1.7082    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.7443    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.1233    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    1.0436    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.4166    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    3.7902    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    3.2810    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    2.6822    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    2.7174    4.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -1.6475    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -1.2570   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.2720    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.1561   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    2.0640   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.1317    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.7209   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.7199   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.1797   -5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -2.9869   -0.5527 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 20 16  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  6
 23 51  1  0
 24 52  1  0
 26 53  1  1
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       4.948  -0.665  -1.605  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.200  -1.966  -1.569  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.313  -2.091  -0.355  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.294  -1.040  -0.279  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.229  -0.162  -1.168  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.384  -1.006   0.790  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.332   0.036   0.916  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.506   0.684   2.249  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.416   1.785   2.597  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.304   2.958   1.650  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.188   2.306   4.015  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -0.431   1.019   5.207  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -1.320   3.617   4.396  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -0.990  -0.675   0.876  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.010  -1.808   1.494  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.119  -0.175   0.228  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.416  -0.865   0.213  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.361   0.282   0.501  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.609   1.553   0.084  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.326   1.008  -0.550  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.683   0.509  -1.939  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.656   0.939  -2.731  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.820   0.397  -3.894  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.963  -0.613  -4.255  0.00  0.00           C+0
HETATM   25  S   UNK     0      -1.960  -0.721  -2.878  0.00  0.00           S+0
HETATM   26  C   UNK     0       5.237  -3.086  -1.480  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       6.315  -3.034  -2.896  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       4.446  -4.678  -1.426  0.00  0.00          Cl+0
HETATM   29  H   UNK     0       4.429   0.136  -2.158  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.242  -0.344  -0.566  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.909  -0.845  -2.130  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.617  -2.073  -2.483  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.914  -2.146   0.567  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.787  -3.075  -0.446  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.399  -1.708   1.547  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.364   0.744   0.097  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.441  -0.123   3.011  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.565   1.044   2.290  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.464   1.417   2.599  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.230   3.790   2.158  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.319   3.281   1.362  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.245   2.682   0.710  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.842   2.717   4.122  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.465  -1.648   0.997  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.650  -1.257  -0.789  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.559   0.272   1.592  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.299   0.156  -0.041  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.248   2.064  -0.652  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.356   2.132   0.969  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.514   1.721  -0.592  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.621   0.720  -4.600  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.959  -1.180  -5.201  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.838  -2.987  -0.553  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   26   32                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   35                                                  
CONECT    7    6    8   14   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   11   39                                             
CONECT   10    9   40   41   42                                             
CONECT   11    9   12   13   43                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   44   45                                             
CONECT   18   17   19   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   21   16   50                                             
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   51                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   21                                                       
CONECT   26    2   27   28   53                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
    4.9478   -0.6645   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -1.9659   -1.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125   -2.0908   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -1.0398   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.1622   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -1.0062    0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.0357    0.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5061    0.6835    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    1.7852    2.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3041    2.9582    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    2.3061    4.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4309    1.0186    5.2065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    3.6168    4.3960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -0.6753    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.8075    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.1746    0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.8649    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.2816    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    1.5532    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    1.0075   -0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6830    0.5086   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    0.9389   -2.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.3973   -3.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -0.6125   -4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.7213   -2.8779 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -3.0859   -1.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3150   -3.0336   -2.8963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -4.6776   -1.4255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.1356   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   -0.3438   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -0.8448   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.0729   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -2.1457    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -3.0745   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -1.7082    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.7443    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.1233    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    1.0436    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.4166    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    3.7902    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    3.2810    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    2.6822    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    2.7174    4.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -1.6475    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -1.2570   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.2720    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.1561   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    2.0640   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    2.1317    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.7209   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.7199   -4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.1797   -5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -2.9869   -0.5527 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 20 16  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  6
 23 51  1  0
 24 52  1  0
 26 53  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4,4-Dichloro-N-{5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl}-3-methylbutanimidate	Generator

Chemical Formula

C₁₈H₂₅Cl₄N₃O₂S

Average Mass

489.2800 Da

Monoisotopic Mass

487.04216 Da

IUPAC Name

(3R)-4,4-dichloro-N-[(2R,4S)-5,5-dichloro-4-methyl-1-oxo-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide

Traditional Name

(3R)-4,4-dichloro-N-[(2R,4S)-5,5-dichloro-4-methyl-1-oxo-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CC(CC(NC(=O)CC(C)C(Cl)Cl)C(=O)N1CCCC1C1=NC=CS1)C(Cl)Cl

InChI Identifier

InChI=1S/C18H25Cl4N3O2S/c1-10(15(19)20)8-12(24-14(26)9-11(2)16(21)22)18(27)25-6-3-4-13(25)17-23-5-7-28-17/h5,7,10-13,15-16H,3-4,6,8-9H2,1-2H3,(H,24,26)

InChI Key

XBWIEMGIJNHGIK-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, 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
Dysidea sp.	-	KNApSAcK
Unknown sp.	NPAtlas	11575943

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	4.17	ALOGPS
logP	3.74	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	47.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027340

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9148201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10972995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dysideaproline C (NP0003858)

MOL for NP0003858 (Dysideaproline C)

3D MOL for NP0003858 (Dysideaproline C)

3D SDF for NP0003858 (Dysideaproline C)

3D-SDF for NP0003858 (Dysideaproline C)

PDB for NP0003858 (Dysideaproline C)

3D PDB for NP0003858 (Dysideaproline C)

SMILES for NP0003858 (Dysideaproline C)

INCHI for NP0003858 (Dysideaproline C)

Structure for NP0003858 (Dysideaproline C)

3D Structure for NP0003858 (Dysideaproline C)