Np mrd loader

Showing NP-Card for TZT-1027 (NP0028484)

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Record Information
Version2.0
Created at2021-06-19 20:21:52 UTC
Updated at2021-06-29 23:55:18 UTC
NP-MRD IDNP0028484
Secondary Accession NumbersNone
Natural Product Identification
Common NameTZT-1027
Provided ByJEOL DatabaseJEOL Logo
DescriptionSoblidotin is also known as TZT 1027. TZT-1027 is found in Dolabella auricularia. TZT-1027 was first documented in 2017 (PMID: 28610952). Based on a literature review a small amount of articles have been published on Soblidotin (PMID: 34252682) (PMID: 33300466) (PMID: 33251248) (PMID: 30901820).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0028484 (TZT-1027)


  Mrv1652306192122213D          

117118  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0028484 (TZT-1027)

     RDKit          3D

117118  0  0  0  0  0  0  0  0999 V2000
   -3.2051   -3.6823   -3.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -2.5175   -2.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.1776   -2.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6239   -0.7159   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.1095   -2.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2063    0.7649   -2.8180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1438    0.0135   -3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0028484 (TZT-1027)


  Mrv1652306192122213D          

117118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0028484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(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])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1

> <INCHI_KEY>
DZMVCVHATYROOS-ZBFGKEHZSA-N

> <FORMULA>
C39H67N5O6

> <MOLECULAR_WEIGHT>
701.994

> <EXACT_MASS>
701.509134897

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
79.16124525497646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)carbamoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.3988402099999995

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.577870093184298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698767957643962

> <JCHEM_PKA_STRONGEST_BASIC>
8.031484145598712

> <JCHEM_POLAR_SURFACE_AREA>
120.52

> <JCHEM_REFRACTIVITY>
197.9694000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)carbamoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0028484 (TZT-1027)

     RDKit          3D

117118  0  0  0  0  0  0  0  0999 V2000
   -3.2051   -3.6823   -3.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0028484 (TZT-1027)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.205  -3.682  -3.390  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.322  -2.518  -2.956  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.090  -1.178  -2.814  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.624  -0.716  -4.174  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.245  -0.110  -2.027  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.206   0.765  -2.818  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.144   0.014  -3.630  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.719  -0.943  -2.831  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.614  -1.081  -1.614  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.634  -1.684  -3.549  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.941  -1.563  -4.966  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.185  -2.415  -5.161  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.007  -3.510  -4.118  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.407  -2.768  -2.915  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.428  -2.206  -1.865  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.772  -2.440  -2.322  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.711  -1.492  -1.833  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.158  -2.846  -0.474  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.014  -4.079  -0.191  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.289  -1.804   0.632  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.207  -1.795   1.448  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.272  -0.876   0.639  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.183   0.188   1.617  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.189   1.319   1.380  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.054   2.004   0.038  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.879   2.683  -0.307  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.772   3.332  -1.538  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.832   3.301  -2.441  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.006   2.629  -2.108  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.118   1.989  -0.873  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.927   1.626  -3.730  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.375   2.933  -3.817  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.079   0.777  -1.131  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.370   1.257  -1.613  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.481   1.224   0.051  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.309   0.934   0.328  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.272   2.140   1.019  0.00  0.00           C+0
HETATM   38  N   UNK     0      -2.665   1.974   2.336  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.340   1.534   3.448  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.560   1.389   3.482  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.432   1.292   4.691  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.459   2.620   5.517  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.563   3.735   4.970  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.208   2.410   7.014  0.00  0.00           C+0
HETATM   45  N   UNK     0      -1.108   0.735   4.249  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.298  -0.598   3.634  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.154   0.571   5.348  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.264   3.618   0.561  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.203   4.463   1.426  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.866   4.243   0.540  0.00  0.00           C+0
HETATM   51  H   UNK     0      -4.062  -3.800  -2.719  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.630  -4.614  -3.369  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.576  -3.549  -4.410  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.873  -2.786  -1.992  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.506  -2.425  -3.676  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.960  -1.417  -2.188  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.119   0.256  -4.118  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.830  -0.651  -4.924  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.373  -1.418  -4.555  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.666  -0.698  -1.308  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.682   1.392  -2.087  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.608  -0.520  -4.465  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.527   0.749  -4.090  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.091  -1.962  -5.529  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.098  -0.518  -5.246  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.270  -2.804  -6.179  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.084  -1.827  -4.942  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.276  -4.239  -4.493  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.925  -4.063  -3.902  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.675  -3.419  -2.424  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.288  -1.119  -1.809  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.739  -1.481  -0.742  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.701  -1.774  -2.200  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.475  -0.496  -2.217  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.108  -3.166  -0.411  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.724  -4.535   0.762  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.078  -3.835  -0.118  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.884  -4.832  -0.976  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.546  -0.911  -0.082  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.155   0.563   1.592  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.353  -0.245   2.609  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.069   2.078   2.164  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.208   0.929   1.492  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.039   2.710   0.383  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.860   3.867  -1.786  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.749   3.809  -3.398  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.839   2.609  -2.806  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.044   1.478  -0.621  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.333   2.900  -4.146  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.453   3.441  -2.851  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.953   3.499  -4.551  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.210   1.876  -2.499  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.903   1.862  -0.881  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.020   0.414  -1.855  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.299   1.765   1.081  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.649   1.891   2.382  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.947   0.521   5.283  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.486   3.010   5.455  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.830   3.993   3.943  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.679   4.645   5.569  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.503   3.468   4.986  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.818   1.589   7.403  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.483   3.313   7.572  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.162   2.202   7.247  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.341  -0.986   3.265  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.708  -1.321   4.348  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.960  -0.566   2.764  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.574  -0.007   6.180  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.750   0.054   5.003  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.200   1.534   5.720  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.641   3.671  -0.467  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.860   4.517   2.464  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.215   4.046   1.423  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.264   5.487   1.042  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.207   3.701  -0.145  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.403   4.247   1.531  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.914   5.280   0.191  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54   55                                             
CONECT    3    5    2    4   56                                             
CONECT    4    3   57   58   59                                             
CONECT    5    3    6   33   60                                             
CONECT    6   31    7    5   61                                             
CONECT    7    8    6   62   63                                             
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   14    8   11                                                  
CONECT   11   12   10   64   65                                             
CONECT   12   13   11   66   67                                             
CONECT   13   14   12   68   69                                             
CONECT   14   15   10   13   70                                             
CONECT   15   14   18   16   71                                             
CONECT   16   15   17                                                       
CONECT   17   16   72   73   74                                             
CONECT   18   15   19   20   75                                             
CONECT   19   18   76   77   78                                             
CONECT   20   18   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   79                                                  
CONECT   23   22   24   80   81                                             
CONECT   24   23   25   82   83                                             
CONECT   25   30   26   24                                                  
CONECT   26   25   27   84                                                  
CONECT   27   28   26   85                                                  
CONECT   28   27   29   86                                                  
CONECT   29   28   30   87                                                  
CONECT   30   25   29   88                                                  
CONECT   31    6   32                                                       
CONECT   32   31   89   90   91                                             
CONECT   33    5   35   34                                                  
CONECT   34   33   92   93   94                                             
CONECT   35   36   33   37                                                  
CONECT   36   35                                                            
CONECT   37   38   48   35   95                                             
CONECT   38   37   39   96                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   45   42   97                                             
CONECT   42   41   43   44   98                                             
CONECT   43   42   99  100  101                                             
CONECT   44   42  102  103  104                                             
CONECT   45   41   46   47                                                  
CONECT   46   45  105  106  107                                             
CONECT   47   45  108  109  110                                             
CONECT   48   37   49   50  111                                             
CONECT   49   48  112  113  114                                             
CONECT   50   48  115  116  117                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  236    0
END
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3D PDB for NP0028484 (TZT-1027)

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SMILES for NP0028484 (TZT-1027)
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(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])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0028484 (TZT-1027)
InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1
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Synonyms
ValueSource
SoblidotinaChEBI
SoblidotineChEBI
SoblidotinumChEBI
TZT 1027ChEBI
TZT-1027ChEBI
SoblidotinMeSH
N(2)-(N,N-Dimethyl-valyl)-N-(2-methoxy-4-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenylethyl)amino)propyl)-1-pyrrolidinyl)-1-(1-methylpropyl)-4-oxobutyl)-N-methyl-valinamideMeSH
(2S)-2-(Dimethylamino)-N-[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)-C-hydroxycarbonimidoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]-3-methylbutanimidateGenerator
Auristatin peMeSH
Chemical FormulaC39H67N5O6
Average Mass701.9940 Da
Monoisotopic Mass701.50913 Da
IUPAC Name(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)carbamoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Traditional Name(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-[(2-phenylethyl)carbamoyl]ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CAS Registry NumberNot Available
SMILES
[H]N(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(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])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
InChI Identifier
InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1
InChI KeyDZMVCVHATYROOS-ZBFGKEHZSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dolabella auriculariaJEOL database
    • Uchida, H., et al, Chem. Pharm. Bull. 53, 1190 (2005)
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Hybrid peptide
    • 

  • Alpha-dipeptide
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Valine or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Alpha-amino acid or derivatives
    • 

  • N-acylpyrrolidine
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • N-acyl-amine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Carboxamide group
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.36ALOGPS
logP4.4ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)8.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.52 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity197.97 m³·mol⁻¹ChemAxon
Polarizability79.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB12677  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5293519  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11622578  
PDB IDNot Available
ChEBI ID32135  
Good Scents IDNot Available
References
General References
  1. Rampogu S, Gajula RG, Lee G, Kim MO, Lee KW: Unravelling the therapeutic potential of marine drugs as SARS-CoV-2 inhibitors: An insight from essential dynamics and free energy landscape. Comput Biol Med. 2021 May 29;135:104525. doi: 10.1016/j.compbiomed.2021.104525. [PubMed:34252682  ] 
  2. Tantawy MA, Shaheen S, Kattan SW, Alelwani W, Barnawi IO, Elmgeed GA, Nafie MS: Cytotoxicity, in silico predictions and molecular studies for androstane heterocycle compounds revealed potential antitumor agent against lung cancer cells. J Biomol Struct Dyn. 2020 Dec 10:1-14. doi: 10.1080/07391102.2020.1856188. [PubMed:33300466  ] 
  3. Wang Z, Ren J, Jin N, Liu X, Li X: Is Crocin a Potential Anti-tumor Candidate Targeting Microtubules? Computational Insights From Molecular Docking and Dynamics Simulations. Front Mol Biosci. 2020 Nov 5;7:586970. doi: 10.3389/fmolb.2020.586970. eCollection 2020. [PubMed:33251248  ] 
  4. Frau J, Flores-Holguin N, Glossman-Mitnik D: Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin. Molecules. 2019 Mar 21;24(6). pii: molecules24061115. doi: 10.3390/molecules24061115. [PubMed:30901820  ] 
  5. Lee Y, Phat C, Hong SC: Structural diversity of marine cyclic peptides and their molecular mechanisms for anticancer, antibacterial, antifungal, and other clinical applications. Peptides. 2017 Sep;95:94-105. doi: 10.1016/j.peptides.2017.06.002. Epub 2017 Jun  10. [PubMed:28610952  ] 
  6. Uchida, H., et al. (2005). Uchida, H., et al, Chem. Pharm. Bull. 53, 1190 (2005). Chem. Pharm. Bull..