NP-MRD: Showing NP-Card for 4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide (NP0272415)

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Record Information

Version

2.0

Created at

2022-09-08 19:02:18 UTC

Updated at

2022-09-08 19:02:18 UTC

NP-MRD ID

NP0272415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide

Description

4-[(2R)-2-amino-3-hydroxy-2-methylpropanamido]-N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}benzamide belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide is found in Streptomyces plicatus. Based on a literature review very few articles have been published on 4-[(2R)-2-amino-3-hydroxy-2-methylpropanamido]-N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}benzamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082221022D          

 43 46  0  0  1  0            999 V2000
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 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082221022D          

 43 46  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1283  -15.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033  -17.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  2  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  6  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0272415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H]1[C@@H](C)O[C@H](O[C@H]2CC[C@@H](O[C@@H]2C)N2C=CC(=NC(=O)C3=CC=C(NC(=O)[C@](C)(N)CO)C=C3)N=C2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N6O9/c1-14-18(43-25-23(37)22(36)21(30-4)15(2)42-25)9-10-20(41-14)34-12-11-19(33-27(34)40)32-24(38)16-5-7-17(8-6-16)31-26(39)28(3,29)13-35/h5-8,11-12,14-15,18,20-23,25,30,35-37H,9-10,13,29H2,1-4H3,(H,31,39)(H,32,33,38,40)/t14-,15-,18+,20-,21-,22+,23-,25-,28-/m1/s1

> <INCHI_KEY>
DLNZVFMLTYLOGI-VKNDIMKKSA-N

> <FORMULA>
C28H40N6O9

> <MOLECULAR_WEIGHT>
604.661

> <EXACT_MASS>
604.285676892

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.26500726344632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R)-2-amino-3-hydroxy-2-methylpropanamido]-N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}benzamide

> <JCHEM_LOGP>
-3.146163058973908

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.152045929916413

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.615943182246456

> <JCHEM_PKA_STRONGEST_BASIC>
8.96772320886796

> <JCHEM_POLAR_SURFACE_AREA>
220.78999999999994

> <JCHEM_REFRACTIVITY>
153.9683

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-amino-3-hydroxy-2-methylpropanamido]-N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000 -21.560   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.001 -23.870   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -9.336 -28.490   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002 -30.800   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.439 -29.466   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -9.899 -32.134   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -12.003 -31.570   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -12.003 -33.110   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.667 -21.560   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   24   34                                                       
CONECT   34   33   21                                                       
CONECT   35   17   36                                                       
CONECT   36   35   14   37                                                  
CONECT   37   36                                                            
CONECT   38   13   39                                                       
CONECT   39   38   10   40                                                  
CONECT   40   39                                                            
CONECT   41    8   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀N₆O₉

Average Mass

604.6610 Da

Monoisotopic Mass

604.28568 Da

IUPAC Name

Traditional Name

4-[(2R)-2-amino-3-hydroxy-2-methylpropanamido]-N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide

CAS Registry Number

Not Available

SMILES

CN[C@@H]1[C@@H](C)O[C@H](O[C@H]2CC[C@@H](O[C@@H]2C)N2C=CC(=NC(=O)C3=CC=C(NC(=O)[C@](C)(N)CO)C=C3)N=C2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C28H40N6O9/c1-14-18(43-25-23(37)22(36)21(30-4)15(2)42-25)9-10-20(41-14)34-12-11-19(33-27(34)40)32-24(38)16-5-7-17(8-6-16)31-26(39)28(3,29)13-35/h5-8,11-12,14-15,18,20-23,25,30,35-37H,9-10,13,29H2,1-4H3,(H,31,39)(H,32,33,38,40)/t14-,15-,18+,20-,21-,22+,23-,25-,28-/m1/s1

InChI Key

DLNZVFMLTYLOGI-VKNDIMKKSA-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
Streptomyces plicatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Acylaminobenzoic acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Anilide
Benzoyl
N-arylamide
Hydroxypyrimidine
Hydropyrimidine
Monosaccharide
Monocyclic benzene moiety
Oxane
Pyrimidine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
1,2-aminoalcohol
Oxacycle
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Azacycle
Organoheterocyclic compound
Acetal
Primary amine
Carbonyl group
Primary aliphatic amine
Organonitrogen compound
Organic oxide
Primary alcohol
Amine
Organopnictogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-3.1	ChemAxon
pKa (Strongest Acidic)	5.62	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.97 m³·mol⁻¹	ChemAxon
Polarizability	64.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

163186398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide (NP0272415)

MOL for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

3D MOL for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

3D SDF for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

3D-SDF for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

PDB for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

3D PDB for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

SMILES for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

INCHI for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

Structure for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)

3D Structure for NP0272415 (4-[(2r)-2-amino-3-hydroxy-2-methylpropanamido]-n-{1-[(2r,5s,6r)-5-{[(2r,3r,4s,5s,6r)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4-ylidene}benzamide)