NP-MRD: Showing NP-Card for n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide (NP0165612)

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Record Information

Version

2.0

Created at

2022-09-03 00:48:28 UTC

Updated at

2022-09-03 00:48:28 UTC

NP-MRD ID

NP0165612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide

Description

N-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-2,5-dihydro-1H-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on N-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-2,5-dihydro-1H-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202482D          

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M  END

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  Mrv1652309032202482D          

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   11.3454  -13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644  -12.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745  -12.5800    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
  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC=CCCC(=O)N(C)CC(CC(OC)=CC(=O)N1CC=CC1=O)=CCl)OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H43ClN2O5/c1-5-6-7-8-10-14-24(35-3)15-11-9-12-16-26(32)30(2)22-23(21-29)19-25(36-4)20-28(34)31-18-13-17-27(31)33/h9,11,13,17,20-21,24H,5-8,10,12,14-16,18-19,22H2,1-4H3

> <INCHI_KEY>
TZHJOLWRRFAQDY-UHFFFAOYSA-N

> <FORMULA>
C28H43ClN2O5

> <MOLECULAR_WEIGHT>
523.11

> <EXACT_MASS>
522.2860502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.16061595129224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-2,5-dihydro-1H-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
4.277586328666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.064436677799323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.72699266450736

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
148.75939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5H-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.497 -22.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.015 -22.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.023 -23.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.535 -23.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.543 -24.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.056 -24.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.064 -25.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.576 -25.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.584 -26.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.096 -26.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.105 -27.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.617 -26.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.625 -28.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.137 -27.848   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.641 -26.393   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      17.145 -29.012   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.641 -30.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.658 -28.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.666 -29.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.162 -31.340   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      17.650 -31.632   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      21.178 -29.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.682 -28.139   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.194 -27.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.699 -26.393   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.690 -25.229   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      25.211 -26.102   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      25.864 -24.707   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.392 -24.898   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.683 -26.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.335 -27.154   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.145 -28.682   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.674 -26.975   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.178 -25.520   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.080 -23.774   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.592 -23.483   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31                                                            
CONECT   33   23   34                                                       
CONECT   34   33                                                            
CONECT   35    8   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₃ClN₂O₅

Average Mass

523.1100 Da

Monoisotopic Mass

522.28605 Da

IUPAC Name

N-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-2,5-dihydro-1H-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

Traditional Name

N-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5H-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-N-methyltetradec-4-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC=CCCC(=O)N(C)CC(CC(OC)=CC(=O)N1CC=CC1=O)=CCl)OC

InChI Identifier

InChI=1S/C28H43ClN2O5/c1-5-6-7-8-10-14-24(35-3)15-11-9-12-16-26(32)30(2)22-23(21-29)19-25(36-4)20-28(34)31-18-13-17-27(31)33/h9,11,13,17,20-21,24H,5-8,10,12,14-16,18-19,22H2,1-4H3

InChI Key

TZHJOLWRRFAQDY-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 amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Tertiary carboxylic acid amide
Vinylogous ester
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Chloroalkene
Vinyl chloride
Vinyl halide
Haloalkene
Organoheterocyclic compound
Organohalogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxide
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	5.88	ALOGPS
logP	4.28	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.15 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	148.76 m³·mol⁻¹	ChemAxon
Polarizability	59.16 Å³	ChemAxon
Number of Rings	1	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

163050937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide (NP0165612)

MOL for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D MOL for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D SDF for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D-SDF for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

PDB for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D PDB for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

SMILES for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

INCHI for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

Structure for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)

3D Structure for NP0165612 (n-[2-(chloromethylidene)-4-methoxy-6-oxo-6-(2-oxo-5h-pyrrol-1-yl)hex-4-en-1-yl]-7-methoxy-n-methyltetradec-4-enamide)