NP-MRD: Showing NP-Card for n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid (NP0273678)

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Record Information

Version

2.0

Created at

2022-09-08 20:48:00 UTC

Updated at

2022-09-08 20:48:00 UTC

NP-MRD ID

NP0273678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid

Description

N-[5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)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. n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid is found in Ziziphus nummularia. N-[5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506192D          

 42 45  0  0  0  0            999 V2000
    7.2308    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2386    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7139    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047   -0.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4981   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506   -4.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161506192D          

 42 45  0  0  0  0            999 V2000
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    6.3993   -2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506   -4.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246   -4.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548   -4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898   -2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921   -3.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -2.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    2.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    2.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -1.8206    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
  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  2  0  0  0  0
 16 17  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(NC(=O)C(CC2=CNC3=CC=CC=C23)N(C)C)C(OC2=CC=C(C=C2)C=CNC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O4/c1-20(2)17-27-31(39)34-16-15-22-11-13-24(14-12-22)42-30(21(3)4)29(33(41)36-27)37-32(40)28(38(5)6)18-23-19-35-26-10-8-7-9-25(23)26/h7-16,19-21,27-30,35H,17-18H2,1-6H3,(H,34,39)(H,36,41)(H,37,40)

> <INCHI_KEY>
QXLFGDAZDRFHAR-UHFFFAOYSA-N

> <FORMULA>
C33H43N5O4

> <MOLECULAR_WEIGHT>
573.738

> <EXACT_MASS>
573.331504885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.08671591664325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)-3-(1H-indol-3-yl)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.315690440333331

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.532212304352544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.327630638025747

> <JCHEM_PKA_STRONGEST_BASIC>
7.476611464352463

> <JCHEM_POLAR_SURFACE_AREA>
115.56

> <JCHEM_REFRACTIVITY>
163.88010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-3-(1H-indol-3-yl)-N-[3-isopropyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.498   0.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.100   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.629   2.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.174   3.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.645   2.931   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.479   1.385   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.666   0.061   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.769  -1.014   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.361  -0.786   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.894  -2.231   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.412  -2.492   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.397  -1.308   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.945  -3.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.463  -4.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.996  -5.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.141  -6.922   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      14.095  -8.132   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.539  -7.598   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.902  -8.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.205  -7.493   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.144  -5.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.781  -5.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.479  -6.060   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.961  -5.121   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.494  -6.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.443  -4.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.805  -0.991   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.288  -0.544   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.291   0.733   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.088   1.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.364   3.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.782   3.941   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.843   5.163   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.303   5.825   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.888   5.511   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.097   4.432   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.371   5.296   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.924   2.914   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.701   1.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.685  -2.527   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.295  -3.191   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.955  -3.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15   18                                                  
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    9   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    5   37                                                  
CONECT   37   36                                                            
CONECT   38   32   39                                                       
CONECT   39   38   29                                                       
CONECT   40   27   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
N-[5,8-Dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanimidate	Generator

Chemical Formula

C₃₃H₄₃N₅O₄

Average Mass

573.7380 Da

Monoisotopic Mass

573.33150 Da

IUPAC Name

2-(dimethylamino)-3-(1H-indol-3-yl)-N-[7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide

Traditional Name

2-(dimethylamino)-3-(1H-indol-3-yl)-N-[3-isopropyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(NC(=O)C(CC2=CNC3=CC=CC=C23)N(C)C)C(OC2=CC=C(C=C2)C=CNC1=O)C(C)C

InChI Identifier

InChI=1S/C33H43N5O4/c1-20(2)17-27-31(39)34-16-15-22-11-13-24(14-12-22)42-30(21(3)4)29(33(41)36-27)37-32(40)28(38(5)6)18-23-19-35-26-10-8-7-9-25(23)26/h7-16,19-21,27-30,35H,17-18H2,1-6H3,(H,34,39)(H,36,41)(H,37,40)

InChI Key

QXLFGDAZDRFHAR-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
Ziziphus nummularia	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
Alpha-amino acid amide
Triptan
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Aralkylamine
Alkyl aryl ether
Fatty acyl
Fatty amide
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	3.98	ALOGPS
logP	4.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.88 m³·mol⁻¹	ChemAxon
Polarizability	62.09 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid (NP0273678)

MOL for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

3D MOL for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

3D SDF for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

3D-SDF for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

PDB for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

3D PDB for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

SMILES for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

INCHI for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

Structure for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)

3D Structure for NP0273678 (n-[5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-(1h-indol-3-yl)propanimidic acid)