NP-MRD: Showing NP-Card for (1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid (NP0198790)

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Record Information

Version

2.0

Created at

2022-09-04 17:18:08 UTC

Updated at

2022-09-04 17:18:08 UTC

NP-MRD ID

NP0198790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid

Description

Chabamide J belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on Chabamide J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219182D          

 32 32  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042219182D          

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 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 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\[C@@H]1[C@H](C=C[C@@H](CCCCC)[C@H]1C(O)=NCC(C)C)C(O)=NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/b16-14+/t23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
OFVMFFSQYHOXJH-HYFIVACQSA-N

> <FORMULA>
C28H50N2O2

> <MOLECULAR_WEIGHT>
446.72

> <EXACT_MASS>
446.387228858

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08791794731494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,6R)-2-[(1E)-hept-1-en-1-yl]-N1,N3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid

> <JCHEM_LOGP>
6.460033574517679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.70501197038509

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.028841704679718

> <JCHEM_PKA_STRONGEST_BASIC>
6.988014144960529

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
139.3958

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,6R)-2-[(1E)-hept-1-en-1-yl]-N1,N3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -0.770   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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   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   25                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   19    8   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀N₂O₂

Average Mass

446.7200 Da

Monoisotopic Mass

446.38723 Da

IUPAC Name

(1R,2R,3S,6R)-2-[(1E)-hept-1-en-1-yl]-N1,N3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid

Traditional Name

(1R,2R,3S,6R)-2-[(1E)-hept-1-en-1-yl]-N1,N3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\[C@@H]1[C@H](C=C[C@@H](CCCCC)[C@H]1C(O)=NCC(C)C)C(O)=NCC(C)C

InChI Identifier

InChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/b16-14+/t23-,24-,25+,26-/m1/s1

InChI Key

OFVMFFSQYHOXJH-HYFIVACQSA-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 secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	6.46	ChemAxon
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	6.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	139.4 m³·mol⁻¹	ChemAxon
Polarizability	57.09 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

53243799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid (NP0198790)

MOL for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

3D MOL for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

3D SDF for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

3D-SDF for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

PDB for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

3D PDB for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

SMILES for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

INCHI for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

Structure for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)

3D Structure for NP0198790 ((1r,2r,3s,6r)-2-[(1e)-hept-1-en-1-yl]-n1,n3-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboximidic acid)