NP-MRD: Showing NP-Card for (2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid (NP0213339)

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Record Information

Version

2.0

Created at

2022-09-05 12:17:54 UTC

Updated at

2022-09-05 12:17:54 UTC

NP-MRD ID

NP0213339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

Description

(2S)-N-[(2R)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid 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. Based on a literature review very few articles have been published on (2S)-N-[(2R)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214172D          

 44 47  0  0  1  0            999 V2000
    7.0036   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -4.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -5.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -4.7447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0369   -4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1557   -3.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9450   -3.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7480   -1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 36 37  1  6  0  0  0
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 38 39  1  0  0  0  0
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 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 26 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END

     RDKit          3D

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   -5.0437   -1.4545   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -1.6079   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -2.4839   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.7983    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -2.3348    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2465   -1.0811    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -0.0456    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7259    0.6463   -0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.3362    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1147    1.5159   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617    0.9251    2.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 43 87  1  0
M  END


  Mrv1652309052214172D          

 44 47  0  0  1  0            999 V2000
    7.0036   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -4.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -5.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -4.7447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0999   -5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -5.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -4.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.5700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0604   -1.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5022   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -2.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -3.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -2.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1557   -3.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -2.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -3.5871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3707   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -3.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -3.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 26 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=CC=C1\C=C/N=C(O)[C@@H](CC1=CC=CC=C1)N=C(O)[C@@H]1[C@H](CCN1C(=O)[C@H](N=C(O)[C@H](C)N(C)C)C(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-26-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-12-13-24(44-26)19-27(23)43-6/h7-14,16,19-21,25-26,28-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14-/t21-,25+,26-,28+,29-/m0/s1

> <INCHI_KEY>
ZOJSWJKQVNFDGS-KVQFJZPDSA-N

> <FORMULA>
C33H43N5O6

> <MOLECULAR_WEIGHT>
605.736

> <EXACT_MASS>
605.321334125

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.459305693615036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2R)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

> <JCHEM_LOGP>
-3.4413504782794986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.992166709964683

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.194766938125114

> <JCHEM_PKA_STRONGEST_BASIC>
14.940086017855599

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
167.49020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2R)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.073  -1.338   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.688  -2.830   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.205  -3.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.154  -2.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.616  -2.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.298  -3.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.379  -5.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.886  -4.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.226  -6.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.877  -7.924   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.674  -9.002   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.085  -9.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.011 -10.858   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.556  -8.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.786 -10.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.246 -10.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.477 -11.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.937 -11.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.166 -10.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.936  -8.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.476  -8.859   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.420  -7.795   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.850  -6.350   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.328  -6.585   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.956  -4.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.713  -3.456   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.671  -2.322   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.270  -2.962   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.447  -4.492   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.313  -5.534   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.648  -7.037   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.843  -5.073   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.291  -6.115   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.760  -5.654   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.095  -4.151   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.894  -6.696   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.559  -8.199   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.363  -6.235   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.699  -4.732   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.497  -7.277   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.508  -3.570   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.961  -3.109   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.642  -2.528   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.996  -2.487   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   26    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(2R)-1-[(3S,7S,10R,13Z)-10-Benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0,]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidate	Generator

Chemical Formula

C₃₃H₄₃N₅O₆

Average Mass

605.7360 Da

Monoisotopic Mass

605.32133 Da

IUPAC Name

(2S)-N-[(2R)-1-[(3S,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=CC=C1\C=C/N=C(O)[C@@H](CC1=CC=CC=C1)N=C(O)[C@@H]1[C@H](CCN1C(=O)[C@H](N=C(O)[C@H](C)N(C)C)C(C)C)O2

InChI Identifier

InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-26-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-12-13-24(44-26)19-27(23)43-6/h7-14,16,19-21,25-26,28-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14-/t21-,25+,26-,28+,29-/m0/s1

InChI Key

ZOJSWJKQVNFDGS-KVQFJZPDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Lactam
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
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	-3.4	ChemAxon
pKa (Strongest Acidic)	-7.2	ChemAxon
pKa (Strongest Basic)	14.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	63.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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METLIN ID

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PubChem Compound

163188661

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid (NP0213339)

MOL for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D MOL for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D SDF for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D-SDF for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

PDB for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D PDB for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

SMILES for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

INCHI for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

Structure for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D Structure for NP0213339 ((2s)-n-[(2r)-1-[(3s,7s,10r,13z)-10-benzyl-8,11-dihydroxy-19-methoxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)