NP-MRD: Showing NP-Card for n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid (NP0298576)

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Record Information

Version

2.0

Created at

2022-09-10 09:54:37 UTC

Updated at

2022-09-10 09:54:37 UTC

NP-MRD ID

NP0298576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid

Description

AC1MSYR0 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. n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid is found in Scutia buxifolia. AC1MSYR0 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517302D          

 48 52  0  0  0  0            999 V2000
    4.3799   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004151517302D          

 48 52  0  0  0  0            999 V2000
    4.3799   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0852   -3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -2.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    3.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -0.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.3158    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  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  2  0  0  0  0
 27 44  1  0  0  0  0
 44 45  2  0  0  0  0
 24 45  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(CC2=CC=CC=C2)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)

> <INCHI_KEY>
OKWFLKIFQAURIN-UHFFFAOYSA-N

> <FORMULA>
C38H45N5O5

> <MOLECULAR_WEIGHT>
651.808

> <EXACT_MASS>
651.342069569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.05654438916437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-benzyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.9722433016666674

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.394954019838622

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.058023469037925

> <JCHEM_PKA_STRONGEST_BASIC>
8.371624632977337

> <JCHEM_POLAR_SURFACE_AREA>
128.87

> <JCHEM_REFRACTIVITY>
183.43079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{7-benzyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       8.176  -6.900   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.638  -6.988   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.794  -5.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.256  -5.788   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.563  -7.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.408  -8.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.715  -9.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.178  -9.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.333  -8.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.026  -7.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.486  -4.325   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.642  -3.037   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.024  -4.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.998  -5.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.434  -4.871   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.346  -3.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.857  -2.942   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.298  -1.506   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.262  -0.305   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.776  -1.273   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.217   0.163   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.665  -0.070   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.141   0.351   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.121   1.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.519   2.296   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.716   3.820   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.556   4.827   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.594   6.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.043   6.755   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.633   6.468   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.861   5.410   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.119   6.297   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.436   3.920   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.961   4.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.908   2.919   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.434   3.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.381   1.919   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.804   0.492   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.278   0.278   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.331   1.492   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.296   2.371   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.507   1.033   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.628  -0.022   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.149   4.134   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.900   2.607   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.572  -1.607   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.194  -2.295   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.857  -2.456   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   33   42                                                       
CONECT   42   41   21   43                                                  
CONECT   43   42                                                            
CONECT   44   27   45                                                       
CONECT   45   44   24                                                       
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₅N₅O₅

Average Mass

651.8080 Da

Monoisotopic Mass

651.34207 Da

IUPAC Name

N-[7-benzyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

Traditional Name

N-{7-benzyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(CC2=CC=CC=C2)NC1=O)C(C)C

InChI Identifier

InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)

InChI Key

OKWFLKIFQAURIN-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

Species Name	Source	Reference
Scutia buxifolia	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
N-acyl-alpha amino acid or derivatives
Macrolactam
Proline or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Ether
Secondary aliphatic amine
Azacycle
Oxacycle
Secondary amine
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen 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	3.49	ALOGPS
logP	3.97	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	183.43 m³·mol⁻¹	ChemAxon
Polarizability	69.06 Å³	ChemAxon
Number of Rings	5	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3542214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid (NP0298576)

MOL for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

3D MOL for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

3D SDF for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

3D-SDF for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

PDB for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

3D PDB for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

SMILES for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

INCHI for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

Structure for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)

3D Structure for NP0298576 (n-{7-benzyl-5,8-dihydroxy-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboximidic acid)