NP-MRD: Showing NP-Card for 2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid (NP0270224)

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Record Information

Version

2.0

Created at

2022-09-08 16:00:10 UTC

Updated at

2022-09-08 16:00:10 UTC

NP-MRD ID

NP0270224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid

Description

2-Amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-4(9),6,15(20),16,18-pentaen-10-yl}methyl)propanimidic acid belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. 2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid is found in Pseudomonas fluorescens. 2-Amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-4(9),6,15(20),16,18-pentaen-10-yl}methyl)propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516312D          

 39 43  0  0  0  0            999 V2000
    8.8945    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167    2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    4.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    4.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    5.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3587    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1611    3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 33 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191516312D          

 39 43  0  0  0  0            999 V2000
    8.8945    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167    2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8746    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    4.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3668    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    2.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 33 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0270224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C=C2CC3C(O)N4C(CC5=C(C4CNC(=O)C(C)N)C(=O)C(OC)=C(C)C5=O)C(N3C)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)

> <INCHI_KEY>
GKUZBRIJGIGFKC-UHFFFAOYSA-N

> <FORMULA>
C28H36N4O7

> <MOLECULAR_WEIGHT>
540.617

> <EXACT_MASS>
540.258399515

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81250883090795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanamide

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.7634793474928808

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.95781213096684

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361547790618966

> <JCHEM_PKA_STRONGEST_BASIC>
7.978334861470311

> <JCHEM_POLAR_SURFACE_AREA>
154.66

> <JCHEM_REFRACTIVITY>
145.00409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.603   2.697   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.525   3.797   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.033   3.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.621   1.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.699   0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.129   1.544   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.717   0.060   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.051   2.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.463   4.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.385   5.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.797   6.710   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.719   7.809   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.131   9.292   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.623   9.677   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.053  10.392   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.562  10.007   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.466  11.875   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       8.894   4.841   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.136   6.182   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.085   7.395   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.653   6.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.312   5.838   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.899   4.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.359   4.368   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.577   3.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.037   3.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.334   1.701   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.551   0.375   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.011   0.389   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.874   1.687   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.631   0.346   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.656   3.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.140   2.600   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.481   3.358   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.560   2.259   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.396   4.659   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.742   3.911   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.955   4.511   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.367   5.995   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   35                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   34                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   18   35                                                  
CONECT   35   34    8                                                       
CONECT   36   33   21   37                                                  
CONECT   37   36                                                            
CONECT   38    9    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0,.0,.0,]henicosa-4(9),6,15(20),16,18-pentaen-10-yl}methyl)propanimidate	Generator
2-Amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),16,18-pentaen-10-yl}methyl)propanimidate	Generator

Chemical Formula

C₂₈H₃₆N₄O₇

Average Mass

540.6170 Da

Monoisotopic Mass

540.25840 Da

IUPAC Name

2-amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanamide

Traditional Name

2-amino-N-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanamide

CAS Registry Number

Not Available

SMILES

COC1=C(C)C=C2CC3C(O)N4C(CC5=C(C4CNC(=O)C(C)N)C(=O)C(OC)=C(C)C5=O)C(N3C)C2=C1O

InChI Identifier

InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)

InChI Key

GKUZBRIJGIGFKC-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
Pseudomonas fluorescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Isoquinoline quinone
Benzazocine
Alanine or derivatives
Isoquinolone
Tetrahydroisoquinoline
Phenol ether
Anisole
Alkyl aryl ether
Phenol
N-methylpiperazine
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
N-alkylpiperazine
Piperazine
1,4-diazinane
Benzenoid
Vinylogous ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Hemiaminal
Ketone
Alkanolamine
Ether
Organoheterocyclic compound
Azacycle
Primary amine
Primary aliphatic amine
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Amine
Organic oxygen 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	0.33	ALOGPS
logP	0.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	145 m³·mol⁻¹	ChemAxon
Polarizability	56.81 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	No	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

10392513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid (NP0270224)

MOL for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

3D MOL for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

3D SDF for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

3D-SDF for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

PDB for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

3D PDB for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

SMILES for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

INCHI for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

Structure for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)

3D Structure for NP0270224 (2-amino-n-({12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl}methyl)propanimidic acid)