NP-MRD: Showing NP-Card for Cyclo(glycylleucylvalylisoleucyltyrosylprolyl) (NP0085128)

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Record Information

Version

2.0

Created at

2022-04-29 05:44:14 UTC

Updated at

2022-04-29 05:44:14 UTC

NP-MRD ID

NP0085128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclo(glycylleucylvalylisoleucyltyrosylprolyl)

Description

CHEMBL3425645 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclo(glycylleucylvalylisoleucyltyrosylprolyl) is found in Annona glabra , Annona reticulata and Annona senegalensis. Based on a literature review very few articles have been published on CHEMBL3425645.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207442D          

 48 50  0  0  1  0            999 V2000
    2.2773    0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292207442D          

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    2.2773    0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    1.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3993    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    2.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    3.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3323    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621    4.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    1.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    2.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5317    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    4.2675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    5.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    5.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    5.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    4.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    4.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    4.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3526    5.6014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1770    5.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    6.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    6.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    5.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    4.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    5.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    3.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  2  0  0  0  0
  5 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  1  0  0  0
 40 46  1  0  0  0  0
 18 46  1  0  0  0  0
 39 47  2  0  0  0  0
 28 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC2=O)C(C)C)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N6O7/c1-7-20(6)28-32(45)36-24(16-21-10-12-22(40)13-11-21)33(46)39-14-8-9-25(39)30(43)34-17-26(41)35-23(15-18(2)3)29(42)37-27(19(4)5)31(44)38-28/h10-13,18-20,23-25,27-28,40H,7-9,14-17H2,1-6H3,(H,34,43)(H,35,41)(H,36,45)(H,37,42)(H,38,44)/t20-,23-,24-,25-,27-,28-/m0/s1

> <INCHI_KEY>
NBHAQSGXFBJPBJ-TYCCIHQKSA-N

> <FORMULA>
C33H50N6O7

> <MOLECULAR_WEIGHT>
642.798

> <EXACT_MASS>
642.374097974

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86404499671059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,12S,15S,20aS)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3112176613333328

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.648222967278407

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464710649513846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.831669867621016

> <JCHEM_POLAR_SURFACE_AREA>
186.04

> <JCHEM_REFRACTIVITY>
169.84530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,12S,15S,20aS)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-9-isopropyl-6-(2-methylpropyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       4.251   1.332   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.071   2.635   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.610   2.577   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.329   1.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.868   1.156   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.688   2.460   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.227   2.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.945   1.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.484   0.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.203  -0.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.304   2.284   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.047   3.705   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.328   5.067   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.148   6.370   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.687   6.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.507   7.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.406   4.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.429   7.732   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.249   9.036   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.586   3.646   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.586  -0.206   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.352   3.997   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.859   4.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.756   5.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.026   6.335   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.891   3.939   0.000  0.00  0.00           H+0
HETATM   27  N   UNK     0       5.172   5.301   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.454   6.663   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.274   7.966   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.555   9.328   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.016   9.386   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.196   8.083   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.657   8.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.062   9.503   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.601   9.562   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.758  10.807   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.297  10.748   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.813   7.908   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.633   9.211   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.172   9.153   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.992  10.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.530  10.398   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.273  11.818   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.734  11.876   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       8.453  10.514   0.000  0.00  0.00           H+0
HETATM   46  N   UNK     0       9.890   7.791   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       6.914  10.573   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.915   6.721   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   46                                                  
CONECT   19   18                                                            
CONECT   20   12                                                            
CONECT   21    5                                                            
CONECT   22    2   23   26   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   27                                                       
CONECT   26   22                                                            
CONECT   27   22   25   28                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   29   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   45   46                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   40   18                                                       
CONECT   47   39                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀N₆O₇

Average Mass

642.7980 Da

Monoisotopic Mass

642.37410 Da

IUPAC Name

(6S,9S,12S,15S,20aS)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

(6S,9S,12S,15S,20aS)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-9-isopropyl-6-(2-methylpropyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC2=O)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C33H50N6O7/c1-7-20(6)28-32(45)36-24(16-21-10-12-22(40)13-11-21)33(46)39-14-8-9-25(39)30(43)34-17-26(41)35-23(15-18(2)3)29(42)37-27(19(4)5)31(44)38-28/h10-13,18-20,23-25,27-28,40H,7-9,14-17H2,1-6H3,(H,34,43)(H,35,41)(H,36,45)(H,37,42)(H,38,44)/t20-,23-,24-,25-,27-,28-/m0/s1

InChI Key

NBHAQSGXFBJPBJ-TYCCIHQKSA-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
Annona glabra	Plant	KNApSAcK
Annona reticulata	Plant	KNApSAcK
Annona senegalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.73	ALOGPS
logP	1.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.85 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054862

Chemspider ID

58990568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15381489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclo(glycylleucylvalylisoleucyltyrosylprolyl) (NP0085128)

MOL for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

3D MOL for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

3D SDF for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

3D-SDF for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

PDB for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

3D PDB for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

SMILES for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

INCHI for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

Structure for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))

3D Structure for NP0085128 (Cyclo(glycylleucylvalylisoleucyltyrosylprolyl))