NP-MRD: Showing NP-Card for n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid (NP0211382)

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Record Information

Version

2.0

Created at

2022-09-05 09:38:51 UTC

Updated at

2022-09-05 09:38:51 UTC

NP-MRD ID

NP0211382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid

Description

N-{1-[10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic 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-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171510272D          

 39 41  0  0  0  0            999 V2000
    2.9948   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    3.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    3.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    2.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    3.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    5.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    5.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    3.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    3.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    2.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    0.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9057    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
  3  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  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  1  0  0  0  0
 30 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 39  2  0  0  0  0
 27 39  1  0  0  0  0
M  END


  Mrv1533004171510272D          

 39 41  0  0  0  0            999 V2000
    2.9948   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    3.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911    3.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    2.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    3.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    5.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    5.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    3.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    3.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    4.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    2.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    0.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9057    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
  3  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  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  1  0  0  0  0
 30 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 39  2  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2C(CCN2C(=O)C(NC(=O)CNC)C(C)C)OC2=CC=C(OC)C(=C2)C=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N5O6/c1-7-17(4)24-26(35)30-12-10-18-14-19(8-9-20(18)38-6)39-21-11-13-33(25(21)27(36)32-24)28(37)23(16(2)3)31-22(34)15-29-5/h8-10,12,14,16-17,21,23-25,29H,7,11,13,15H2,1-6H3,(H,30,35)(H,31,34)(H,32,36)

> <INCHI_KEY>
HQAVOJJFKALETE-UHFFFAOYSA-N

> <FORMULA>
C28H41N5O6

> <MOLECULAR_WEIGHT>
543.665

> <EXACT_MASS>
543.30568406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.21531571638068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)acetamide

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.7478562736666658

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.171145643281637

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.005882831782584

> <JCHEM_PKA_STRONGEST_BASIC>
8.5011442143718

> <JCHEM_POLAR_SURFACE_AREA>
138.10000000000002

> <JCHEM_REFRACTIVITY>
145.1141

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[16-methoxy-8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.590  -2.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.331  -1.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.532   0.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.993   0.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.273   1.423   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.368   2.844   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.903   3.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.658   2.415   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.903   4.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.368   5.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.368   6.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.903   7.352   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.998   6.106   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.458   6.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.688   4.772   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.688   7.440   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.852   7.440   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.622   8.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.852  10.107   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.162   8.773   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.932  10.107   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.472  10.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.458   8.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.688  10.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.998   8.773   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.273   6.758   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.813   6.758   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.583   8.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.123   8.091   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.893   6.758   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.433   6.758   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.203   8.091   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.123   5.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.893   4.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.123   2.757   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.583   2.757   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.813   1.423   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.583   0.089   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.583   5.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   10   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    5   38                                                  
CONECT   38   37                                                            
CONECT   39   33   27                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
N-{1-[10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0,]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidate	Generator
N-{1-[10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidate	Generator

Chemical Formula

C₂₈H₄₁N₅O₆

Average Mass

543.6650 Da

Monoisotopic Mass

543.30568 Da

IUPAC Name

N-{1-[10-(butan-2-yl)-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)acetamide

Traditional Name

N-{1-[16-methoxy-8,11-dioxo-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)acetamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2C(CCN2C(=O)C(NC(=O)CNC)C(C)C)OC2=CC=C(OC)C(=C2)C=CNC1=O

InChI Identifier

InChI=1S/C28H41N5O6/c1-7-17(4)24-26(35)30-12-10-18-14-19(8-9-20(18)38-6)39-21-11-13-33(25(21)27(36)32-24)28(37)23(16(2)3)31-22(34)15-29-5/h8-10,12,14,16-17,21,23-25,29H,7,11,13,15H2,1-6H3,(H,30,35)(H,31,34)(H,32,36)

InChI Key

HQAVOJJFKALETE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Cyclic carboximidic acid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Secondary aliphatic amine
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organopnictogen compound
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	1.46	ALOGPS
logP	0.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.11 m³·mol⁻¹	ChemAxon
Polarizability	58.22 Å³	ChemAxon
Number of Rings	3	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-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid (NP0211382)

MOL for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

3D MOL for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

3D SDF for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

3D-SDF for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

PDB for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

3D PDB for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

SMILES for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

INCHI for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

Structure for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)

3D Structure for NP0211382 (n-{1-[8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)ethanimidic acid)