NP-MRD: Showing NP-Card for n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0159727)

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Record Information

Version

2.0

Created at

2022-09-02 17:31:59 UTC

Updated at

2022-09-02 17:31:59 UTC

NP-MRD ID

NP0159727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

Description

N-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219322D          

 37 38  0  0  0  0            999 V2000
   -2.5486   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  Mrv1652309022219322D          

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  8 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
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 21 25  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC1C(C)OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)C(C)OC(=O)C1CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)

> <INCHI_KEY>
KZVGUKWFPHOOQA-UHFFFAOYSA-N

> <FORMULA>
C26H36N2O9

> <MOLECULAR_WEIGHT>
520.579

> <EXACT_MASS>
520.242080747

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.55117445863241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
6.258024519666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.351971894411518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287787395952478

> <JCHEM_PKA_STRONGEST_BASIC>
0.11223259636209626

> <JCHEM_POLAR_SURFACE_AREA>
164.31

> <JCHEM_REFRACTIVITY>
133.95200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.757  -1.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.424  -1.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.090  -1.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.756  -1.950   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.756  -3.490   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.577  -1.180   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.577   0.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.870   0.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.860  -0.293   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.640   2.221   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.372   3.737   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.706   4.507   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.193   4.727   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.719   6.174   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.270   7.354   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.787   7.087   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.256   8.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.773   9.069   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.300  10.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.310  11.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.207  11.428   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.197  12.608   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.713  12.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.703  13.520   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.734   9.981   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.250   9.713   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.347   4.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.874   6.174   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.527   3.737   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.794   2.221   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.311   1.953   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.024   0.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.014  -0.293   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.488  -1.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.477  -2.920   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.994  -2.652   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.951  -4.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   17   26                                                  
CONECT   26   25                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    7   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
N-[7-(Butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₆H₃₆N₂O₉

Average Mass

520.5790 Da

Monoisotopic Mass

520.24208 Da

IUPAC Name

N-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

Traditional Name

N-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1C(C)OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)C(C)OC(=O)C1CCC(C)C

InChI Identifier

InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)

InChI Key

KZVGUKWFPHOOQA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Lactone
Carboxylic acid ester
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Carboximidic acid derivative
Carboximidic acid
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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	3.55	ALOGPS
logP	6.26	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	0.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.31 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.95 m³·mol⁻¹	ChemAxon
Polarizability	55.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

57434474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85104322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0159727)

MOL for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

PDB for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

SMILES for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

INCHI for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

Structure for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0159727 (n-[7-(butanoyloxy)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)