NP-MRD: Showing NP-Card for Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile) (NP0005408)

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Record Information

Version

2.0

Created at

2020-12-09 02:39:26 UTC

Updated at

2021-07-15 16:51:55 UTC

NP-MRD ID

NP0005408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile)

Provided By

NPAtlas

Description

Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile) is found in Unknown-fungus nO. 2524. Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile) was first documented in 2004 (PMID: 15224415). Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S)-3-benzyl-6-[(2S)-butan-2-yl]-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012118023D          

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 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 76  1  0  0  0  0
 25 77  1  1  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 30 87  1  0  0  0  0
 33 88  1  1  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005408

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H53N5O5/c1-9-22(8)28-33(43)37-27(18-23-13-11-10-12-14-23)31(41)35-25(16-20(4)5)29(39)34-24(15-19(2)3)30(40)36-26(17-21(6)7)32(42)38-28/h10-14,19-22,24-28H,9,15-18H2,1-8H3,(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H,38,42)/t22-,24-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
VGMLTLLPMXCNFE-LSXSSXCESA-N

> <FORMULA>
C33H53N5O5

> <MOLECULAR_WEIGHT>
599.817

> <EXACT_MASS>
599.404669827

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52022359923654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S)-3-benzyl-6-[(2S)-butan-2-yl]-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
4.068125736333332

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.149757442307386

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.713100653433461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.672462229864931

> <JCHEM_POLAR_SURFACE_AREA>
145.5

> <JCHEM_REFRACTIVITY>
165.72339999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S)-3-benzyl-6-[(2S)-butan-2-yl]-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 97  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  1  0
 42 43  2  0
 42  5  1  0
 40 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 17 66  1  1
 18 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 25 77  1  1
 26 78  1  0
 26 79  1  0
 27 80  1  6
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 33 88  1  1
 34 89  1  0
 34 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  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      -0.288  -5.672   1.931  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.374  -4.449   1.366  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.252  -4.025   0.048  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.147  -5.100  -0.995  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.287  -2.685  -0.403  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.346  -2.341  -1.661  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.418  -1.462  -1.850  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.338  -0.583  -2.725  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.647  -1.550  -1.036  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.426  -2.686  -1.601  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.724  -3.038  -0.999  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.651  -3.397   0.477  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.903  -2.187  -1.359  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.376  -0.298  -0.951  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.869   0.988  -1.262  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.485   1.667  -2.144  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.681   1.622  -0.654  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.026   2.217   0.670  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.055   3.283   0.710  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.194   3.748   2.188  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.451   2.877   0.322  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.097   2.604  -1.559  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.278   2.780  -1.805  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.702   2.947  -2.999  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.331   2.791  -0.753  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.646   4.258  -0.536  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.686   4.534   0.490  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.836   6.064   0.530  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.319   4.088   1.868  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.509   2.071  -1.233  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.634   0.682  -1.328  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.118   0.216  -2.420  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.260  -0.303  -0.284  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.978  -0.023   1.021  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.440  -0.070   0.925  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.109  -1.259   1.141  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.496  -1.335   1.058  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.250  -0.227   0.758  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.594   0.964   0.541  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.220   1.028   0.626  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.614  -1.640  -0.688  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.765  -2.768  -0.626  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.277  -3.904  -0.766  0.00  0.00           O+0
HETATM   44  H   UNK     0      -1.402  -5.563   1.982  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.057  -5.785   2.980  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.015  -6.598   1.398  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.450  -4.661   1.280  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.273  -3.645   2.122  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.326  -3.887   0.280  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.357  -5.987  -0.554  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.357  -4.776  -1.928  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.153  -5.454  -1.307  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.095  -1.967   0.404  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.109  -2.842  -2.501  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.298  -1.737   0.010  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.772  -3.583  -1.589  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.594  -2.453  -2.678  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.975  -4.066  -1.470  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.975  -2.728   1.044  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.283  -4.431   0.641  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.669  -3.350   0.922  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.366  -1.652  -0.496  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.775  -2.810  -1.749  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.677  -1.524  -2.224  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.383  -0.406  -0.614  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.886   0.853  -0.434  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.111   2.648   1.185  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.357   1.430   1.407  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.772   4.173   0.123  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.210   3.980   2.600  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.908   4.573   2.163  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.674   2.912   2.736  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.637   1.797   0.310  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.197   3.262   1.096  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.803   3.410  -0.607  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.776   3.219  -2.059  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.006   2.294   0.183  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.995   4.662  -1.505  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.698   4.739  -0.199  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.688   4.148   0.239  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.714   6.350   1.137  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.901   6.541   0.882  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.997   6.396  -0.517  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.611   4.891   2.588  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.899   3.197   2.199  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.221   3.951   1.962  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.316   2.680  -1.525  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.169  -0.281  -0.062  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.569  -0.709   1.793  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.661   0.993   1.329  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.579  -2.159   1.379  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.026  -2.262   1.226  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.340  -0.310   0.698  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.175   1.842   0.304  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.740   2.001   0.444  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.608  -1.743  -1.059  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4    5   49                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   42   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   13   58                                             
CONECT   12   11   59   60   61                                             
CONECT   13   11   62   63   64                                             
CONECT   14    9   15   65                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   66                                             
CONECT   18   17   19   67   68                                             
CONECT   19   18   20   21   69                                             
CONECT   20   19   70   71   72                                             
CONECT   21   19   73   74   75                                             
CONECT   22   17   23   76                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30   77                                             
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   29   80                                             
CONECT   28   27   81   82   83                                             
CONECT   29   27   84   85   86                                             
CONECT   30   25   31   87                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   92                                                  
CONECT   38   37   39   93                                                  
CONECT   39   38   40   94                                                  
CONECT   40   39   35   95                                                  
CONECT   41   33   42   96                                                  
CONECT   42   41   43    5                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  194    0
END

RDKit          3D

96 97  0  0  0  0  0  0  0  0999 V2000
   -0.2884   -5.6723    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -4.4495    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -4.0248    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1469   -5.0997   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -2.6850   -0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3456   -2.3414   -1.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.4621   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -0.5827   -2.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.5501   -1.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4264   -2.6859   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -3.0381   -0.9990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6509   -3.3975    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -2.1867   -1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.2975   -0.9512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    0.9881   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.6671   -2.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    1.6219   -0.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0257    2.2175    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    3.2832    0.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1936    3.7475    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    2.8765    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    2.6039   -1.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.7800   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    2.9473   -2.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.7912   -0.7532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6461    4.2582   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    4.5340    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8363    6.0637    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    4.0878    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    2.0714   -1.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.6818   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    0.2164   -2.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.3030   -0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9784   -0.0228    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.0703    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -1.2592    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -1.3353    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.2273    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    0.9640    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    1.0278    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -1.6395   -0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.7675   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -3.9040   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -5.5625    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -5.7850    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -6.5976    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -4.6610    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -3.6447    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -3.8868    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -5.9874   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -4.7764   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -5.4541   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.9668    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -2.8425   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.7374    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -3.5826   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -2.4532   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -4.0658   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -2.7275    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -4.4312    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -3.3501    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   -1.6523   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -2.8099   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -1.5241   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832   -0.4063   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.8534   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    2.6482    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    1.4299    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    4.1734    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    3.9797    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    4.5734    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    2.9118    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    1.7972    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    3.2624    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    3.4100   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    3.2194   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    2.2937    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    4.6622   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    4.7394   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    4.1478    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    6.3496    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    6.5410    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    6.3960   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    4.8905    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    3.1972    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.9511    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    2.6799   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.2811   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -0.7090    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.9929    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -2.1588    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -2.2618    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397   -0.3104    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    1.8418    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    2.0007    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.7432   -1.0593 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
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  2 47  1  0
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  3 49  1  1
  4 50  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃N₅O₅

Average Mass

599.8170 Da

Monoisotopic Mass

599.40467 Da

IUPAC Name

(3S,6S,9S,12S,15S)-3-benzyl-6-[(2S)-butan-2-yl]-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

Traditional Name

(3S,6S,9S,12S,15S)-3-benzyl-6-[(2S)-butan-2-yl]-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C33H53N5O5/c1-9-22(8)28-33(43)37-27(18-23-13-11-10-12-14-23)31(41)35-25(16-20(4)5)29(39)34-24(15-19(2)3)30(40)36-26(17-21(6)7)32(42)38-28/h10-14,19-22,24-28H,9,15-18H2,1-8H3,(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H,38,42)/t22-,24-,25-,26-,27-,28-/m0/s1

InChI Key

VGMLTLLPMXCNFE-LSXSSXCESA-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
Unknown-fungus nO. 2524	NPAtlas	15224415

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	2.85	ALOGPS
logP	4.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	165.72 m³·mol⁻¹	ChemAxon
Polarizability	67.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000381

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9379240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11204172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li HJ, Lin YC, Yao JH, Vrijmoed LL, Jones GE: Two new metabolites from the mangrove endophytic fungus no. 2524. J Asian Nat Prod Res. 2004 Sep;6(3):185-91. doi: 10.1080/102860201653237. [PubMed:15224415 ]

Showing NP-Card for Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile) (NP0005408)

MOL for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

3D MOL for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

3D SDF for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

3D-SDF for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

PDB for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

3D PDB for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

SMILES for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

INCHI for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

Structure for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))

3D Structure for NP0005408 (Cyclo-(L-Phe-L-Leu1-L-Leu2-L-Leu3-L-Ile))