NP-MRD: Showing NP-Card for Pterulamide II (NP0006616)

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Record Information

Version

2.0

Created at

2020-12-09 03:34:51 UTC

Updated at

2021-07-15 16:55:19 UTC

NP-MRD ID

NP0006616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pterulamide II

Provided By

NPAtlas

Description

Pterulamide II is found in Plerula sp. and Pterula sp.. Based on a literature review very few articles have been published on Pterulamide II.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012119063D          

109108  0  0  0  0            999 V2000
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 47109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)C(\[H])=C(/[H])SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H62N6O6S/c1-16-22(7)28(30(42)35-10)39(13)33(45)26(20(3)4)36-31(43)27(21(5)6)38(12)34(46)29(23(8)17-2)40(14)32(44)24(9)37(11)25(41)18-19-47-15/h18-24,26-29H,16-17H2,1-15H3,(H,35,42)(H,36,43)/b19-18+/t22-,23-,24-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
SQFJGWYXJOVACU-GEDIHWQXSA-N

> <FORMULA>
C34H62N6O6S

> <MOLECULAR_WEIGHT>
682.97

> <EXACT_MASS>
682.445154914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.59372298104492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.8343143649999973

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.436199685086837

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.715467205990475

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6545166661347345

> <JCHEM_POLAR_SURFACE_AREA>
139.44

> <JCHEM_REFRACTIVITY>
188.11760000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
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   -3.6600   -3.0791   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.9537   -3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -3.4254   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -1.8474   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -2.1479   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -3.7925   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -3.2214   -0.7890 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 45 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  1
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  1
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 14 65  1  6
 15 66  1  0
 18 67  1  1
 19 68  1  1
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 26 78  1  6
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 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 35 91  1  6
 36 92  1  0
 36 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  1
 46104  1  0
 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.849   4.791  -0.902  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.384   3.392  -1.338  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.473   2.421  -0.194  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.603   2.844   0.973  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.350   0.988  -0.565  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.437   0.644  -1.510  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.168   0.142  -2.625  0.00  0.00           O+0
HETATM    8  N   UNK     0      -8.781   0.881  -1.157  0.00  0.00           N+0
HETATM    9  C   UNK     0      -9.841   0.546  -2.081  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.055   0.585  -1.052  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.434   1.139  -2.227  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.340  -0.402  -0.321  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.876  -0.827   0.752  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.043  -0.978  -0.679  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.288  -1.138   0.578  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.925  -0.858   0.694  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.346  -0.456  -0.353  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.105  -0.985   1.895  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.454  -0.170   3.069  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.458   1.308   2.946  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.728  -0.684   3.713  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.339  -0.917   1.551  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.833   0.326   1.083  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.134  -2.053   1.655  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.477  -3.112   2.006  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.589  -2.266   1.434  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.066  -3.362   2.326  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.284  -4.651   1.987  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.520  -3.762   2.142  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.806  -4.317   0.783  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.335  -1.034   1.642  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.418  -0.619   3.065  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.983  -0.245   0.698  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.569   0.807   1.136  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.062  -0.482  -0.747  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.109  -1.512  -1.066  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.376   0.774  -1.464  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.362   1.297  -2.326  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.619   1.359  -1.278  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.436   0.670  -0.524  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.184   2.580  -1.753  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.618   3.480  -2.511  0.00  0.00           C+0
HETATM   43  S   UNK     0       7.527   4.978  -3.005  0.00  0.00           S+0
HETATM   44  C   UNK     0       8.005   5.840  -1.468  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.224  -2.407  -1.250  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.078  -2.429  -2.474  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.827  -2.889  -1.669  0.00  0.00           C+0
HETATM   48  H   UNK     0      -6.066   5.170  -0.210  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.840   4.711  -0.378  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.008   5.420  -1.786  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.335   3.564  -1.686  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.065   3.090  -2.157  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.527   2.539   0.207  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.138   3.557   1.649  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.267   2.007   1.597  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.749   3.450   0.562  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.564   0.393   0.364  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.037   1.292  -0.237  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.788   0.450  -1.542  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.958   1.390  -2.815  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.524  -0.330  -2.654  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.851   0.374  -2.770  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.651   1.906  -1.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.158   1.546  -2.964  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.485  -0.453  -1.457  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.816  -1.478   1.400  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.261  -2.061   2.213  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.345  -0.402   3.843  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.989   1.716   2.076  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.552   1.727   3.124  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.062   1.696   3.826  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.558  -0.060   3.294  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.692  -0.373   4.793  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.882  -1.752   3.587  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.954   1.023   0.880  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.548   0.870   1.674  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.276   0.131   0.061  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.680  -2.543   0.377  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.897  -3.123   3.383  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.529  -4.878   2.741  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.858  -4.519   0.988  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.980  -5.542   2.009  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.225  -2.939   2.343  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.740  -4.569   2.885  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.977  -5.432   0.819  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.990  -4.073   0.084  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.747  -3.907   0.393  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.112  -1.279   3.613  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.401  -0.740   3.508  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.766   0.413   3.090  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.069  -0.864  -1.052  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.634  -2.430  -1.406  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.757  -1.093  -1.892  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.742  -1.628  -0.148  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.849   2.203  -1.953  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.513   0.525  -2.341  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.677   1.356  -3.393  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.227   2.826  -1.466  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.616   3.351  -2.845  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.273   5.573  -0.693  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.974   6.929  -1.697  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.021   5.499  -1.220  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.660  -3.079  -0.499  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.584  -1.954  -3.356  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.388  -3.425  -2.779  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.035  -1.847  -2.333  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.323  -2.148  -2.295  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.990  -3.793  -2.299  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.266  -3.221  -0.789  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   10   57                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   58                                                  
CONECT    9    8   59   60   61                                             
CONECT   10    5   11   12                                                  
CONECT   11   10   62   63   64                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   45   65                                             
CONECT   15   14   16   66                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22   67                                             
CONECT   19   18   20   21   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   72   73   74                                             
CONECT   22   18   23   24                                                  
CONECT   23   22   75   76   77                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31   78                                             
CONECT   27   26   28   29   79                                             
CONECT   28   27   80   81   82                                             
CONECT   29   27   30   83   84                                             
CONECT   30   29   85   86   87                                             
CONECT   31   26   32   33                                                  
CONECT   32   31   88   89   90                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   91                                             
CONECT   36   35   92   93   94                                             
CONECT   37   35   38   39                                                  
CONECT   38   37   95   96   97                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   98                                                  
CONECT   42   41   43   99                                                  
CONECT   43   42   44                                                       
CONECT   44   43  100  101  102                                             
CONECT   45   14   46   47  103                                             
CONECT   46   45  104  105  106                                             
CONECT   47   45  107  108  109                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  216    0
END

RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
   -6.8489    4.7906   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    3.3922   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    2.4208   -0.1939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6027    2.8444    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503    0.9880   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4367    0.6442   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    0.1421   -2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7807    0.8805   -1.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408    0.5462   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.5850   -1.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.1395   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -0.4015   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.8273    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.9783   -0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2879   -1.1377    0.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -0.8578    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.4556   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -0.9845    1.8948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4536   -0.1699    3.0693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4583    1.3079    2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.6835    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidate	Generator
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulphanyl)prop-2-enamido]propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidate	Generator
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulphanyl)prop-2-enamido]propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidic acid	Generator

Chemical Formula

C₃₄H₆₂N₆O₆S

Average Mass

682.9700 Da

Monoisotopic Mass

682.44515 Da

IUPAC Name

(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)\C=C\SC)C(C)C)C(=O)NC

InChI Identifier

InChI=1S/C34H62N6O6S/c1-16-22(7)28(30(42)35-10)39(13)33(45)26(20(3)4)36-31(43)27(21(5)6)38(12)34(46)29(23(8)17-2)40(14)32(44)24(9)37(11)25(41)18-19-47-15/h18-24,26-29H,16-17H2,1-15H3,(H,35,42)(H,36,43)/b19-18+/t22-,23-,24-,26-,27-,28-,29-/m0/s1

InChI Key

SQFJGWYXJOVACU-GEDIHWQXSA-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
Plerula sp.	-	KNApSAcK
Pterula sp.	NPAtlas	17067148

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	3.69	ALOGPS
logP	2.83	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	188.12 m³·mol⁻¹	ChemAxon
Polarizability	77.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007416

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041793

Chemspider ID

17250096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pterulamide II (NP0006616)

MOL for NP0006616 (Pterulamide II)

3D MOL for NP0006616 (Pterulamide II)

3D SDF for NP0006616 (Pterulamide II)

3D-SDF for NP0006616 (Pterulamide II)

PDB for NP0006616 (Pterulamide II)

3D PDB for NP0006616 (Pterulamide II)

SMILES for NP0006616 (Pterulamide II)

INCHI for NP0006616 (Pterulamide II)

Structure for NP0006616 (Pterulamide II)

3D Structure for NP0006616 (Pterulamide II)