NP-MRD: Showing NP-Card for 2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid (NP0308165)

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Record Information

Version

2.0

Created at

2022-09-11 01:46:35 UTC

Updated at

2022-09-11 01:46:35 UTC

NP-MRD ID

NP0308165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid

Description

2-[2-({1,2-Dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203462D          

 35 36  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112203462D          

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   -1.8953   -5.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -5.7517    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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1CCC(O)(OC1C)C(C)(O)C(O)=NC(C(O)C(C)C)C(=O)N1NCCCC1C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C24H44N4O7/c1-13(2)12-16-9-10-24(34,35-15(16)5)23(6,33)22(32)27-18(19(29)14(3)4)21(31)28-17(20(25)30)8-7-11-26-28/h13-19,26,29,33-34H,7-12H2,1-6H3,(H2,25,30)(H,27,32)

> <INCHI_KEY>
AAEJXRLJNYHJBT-UHFFFAOYSA-N

> <FORMULA>
C24H44N4O7

> <MOLECULAR_WEIGHT>
500.637

> <EXACT_MASS>
500.320999773

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.10747334396607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid

> <JCHEM_LOGP>
-2.084526291190358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.914817715841177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.595777407067434

> <JCHEM_PKA_STRONGEST_BASIC>
12.3683532997772

> <JCHEM_POLAR_SURFACE_AREA>
178.92999999999998

> <JCHEM_REFRACTIVITY>
150.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.118 -13.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.591 -12.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.075 -12.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.581 -11.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.054  -9.824   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.044  -8.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.518  -7.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.528  -5.483   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897  -7.494   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.437  -4.826   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.011  -8.110   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.538  -9.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.548 -10.737   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   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   33                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    8   34                                                       
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidate	Generator

Chemical Formula

C₂₄H₄₄N₄O₇

Average Mass

500.6370 Da

Monoisotopic Mass

500.32100 Da

IUPAC Name

2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid

Traditional Name

2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1CCC(O)(OC1C)C(C)(O)C(O)=NC(C(O)C(C)C)C(=O)N1NCCCC1C(O)=N

InChI Identifier

InChI=1S/C24H44N4O7/c1-13(2)12-16-9-10-24(34,35-15(16)5)23(6,33)22(32)27-18(19(29)14(3)4)21(31)28-17(20(25)30)8-7-11-26-28/h13-19,26,29,33-34H,7-12H2,1-6H3,(H2,25,30)(H,27,32)

InChI Key

AAEJXRLJNYHJBT-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 leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
1,2-diazinane
Oxane
Tertiary alcohol
Carboxamide group
Carboxylic acid hydrazide
Hemiacetal
Secondary alcohol
Secondary carboxylic acid amide
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Azacycle
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	12.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.32 m³·mol⁻¹	ChemAxon
Polarizability	54.11 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

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

163187461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid (NP0308165)

MOL for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

3D MOL for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

3D SDF for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

3D-SDF for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

PDB for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

3D PDB for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

SMILES for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

INCHI for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

Structure for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)

3D Structure for NP0308165 (2-[2-({1,2-dihydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propylidene}amino)-3-hydroxy-4-methylpentanoyl]-1,2-diazinane-3-carboximidic acid)