NP-MRD: Showing NP-Card for n-(1-{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 (NP0267181)

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Record Information

Version

2.0

Created at

2022-09-08 11:52:43 UTC

Updated at

2022-09-08 11:52:44 UTC

NP-MRD ID

NP0267181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{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

N-(1-{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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. N-(1-{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 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520102D          

 44 47  0  0  0  0            999 V2000
   -0.7156   -5.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -4.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6008   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -1.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9749    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8188   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191520102D          

 44 47  0  0  0  0            999 V2000
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   -1.2779   -4.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4320   -2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4319   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    0.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -0.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    2.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    3.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    3.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    3.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    2.7694    0.0000 C   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
  5 30  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=CC=C1C=CNC(=O)C(CC1=CC=CC=C1)NC(=O)C1C(CCN1C(=O)C(NC(=O)C(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)

> <INCHI_KEY>
ZOJSWJKQVNFDGS-UHFFFAOYSA-N

> <FORMULA>
C33H43N5O6

> <MOLECULAR_WEIGHT>
605.736

> <EXACT_MASS>
605.321334125

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92423109507093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{10-benzyl-19-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.0239309346666667

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.095123230922578

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.937726187521934

> <JCHEM_PKA_STRONGEST_BASIC>
7.505743807884084

> <JCHEM_POLAR_SURFACE_AREA>
129.31

> <JCHEM_REFRACTIVITY>
165.92510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{10-benzyl-19-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.336  -9.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.385  -8.556   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.934  -7.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.988  -5.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.673  -4.416   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.017  -2.835   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.673  -1.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.007  -0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.686   1.008   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.155   1.169   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.528  -0.238   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.116   0.134   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.169   1.674   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.647  -0.324   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.785  -1.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.056  -0.514   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.939   1.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.550   1.687   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.433   3.223   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.704   4.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.093   3.426   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.210   1.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.359  -2.827   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.880  -2.588   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       3.256  -4.380   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.489  -5.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.222  -6.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.397  -6.730   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.083  -5.205   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.167  -4.116   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.385   2.502   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.155   2.502   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.155   3.836   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.695   3.836   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.465   5.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.695   6.503   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.005   5.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.775   3.836   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -6.775   6.503   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -8.315   6.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.005   7.837   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.385   5.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.155   6.503   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.155   5.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    3   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    5                                                       
CONECT   31   10   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{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
N-(1-{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)propanimidate	Generator

Chemical Formula

C₃₃H₄₃N₅O₆

Average Mass

605.7360 Da

Monoisotopic Mass

605.32133 Da

IUPAC Name

N-(1-{10-benzyl-19-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide

Traditional Name

N-(1-{10-benzyl-19-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide

CAS Registry Number

Not Available

SMILES

COC1=CC2=CC=C1C=CNC(=O)C(CC1=CC=CC=C1)NC(=O)C1C(CCN1C(=O)C(NC(=O)C(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)

InChI Key

ZOJSWJKQVNFDGS-UHFFFAOYSA-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Carboxamide group
Tertiary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic 1,3-dipolar compound
Organoheterocyclic compound
Ether
Azacycle
Oxacycle
Carboximidic acid derivative
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	2.8	ALOGPS
logP	2.02	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	7.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.31 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.93 m³·mol⁻¹	ChemAxon
Polarizability	63.92 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

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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 n-(1-{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 (NP0267181)

MOL for NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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 NP0267181 (n-(1-{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)