NP-MRD: Showing NP-Card for n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide (NP0218683)

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Record Information

Version

2.0

Created at

2022-09-05 19:25:37 UTC

Updated at

2022-09-05 19:25:38 UTC

NP-MRD ID

NP0218683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide

Description

N-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide 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. N-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004181502502D          

 40 39  0  0  0  0            999 V2000
   13.9441   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6586    9.2881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 N   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 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
 19 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END


  Mrv1533004181502502D          

 40 39  0  0  0  0            999 V2000
   13.9441   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6586    9.2881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 N   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 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
 19 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
NP0218683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC=[N+]([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)

> <INCHI_KEY>
ANTPZYRJTJVDSW-UHFFFAOYSA-N

> <FORMULA>
C27H52N6O7

> <MOLECULAR_WEIGHT>
572.748

> <EXACT_MASS>
572.389748038

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.47952031080666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)butanimine oxide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-3.22918936952889

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.3207625901288

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.835384771538608

> <JCHEM_PKA_STRONGEST_BASIC>
10.22259146519352

> <JCHEM_POLAR_SURFACE_AREA>
191.37

> <JCHEM_REFRACTIVITY>
155.18069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)butanimine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      26.029  22.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.363  21.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.363  20.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.696  19.648   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      28.696  18.108   0.000  0.00  0.00           N+1
HETATM    6  O   UNK     0      27.363  17.338   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      36.698  18.108   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      38.032  15.798   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      42.033  19.648   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      43.367  17.338   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      43.367  15.798   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      51.369  17.338   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      52.703  19.648   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      56.704  15.798   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      58.037  18.108   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      58.037  19.648   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      66.039  18.108   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
IC 202a	MeSH

Chemical Formula

C₂₇H₅₂N₆O₇

Average Mass

572.7480 Da

Monoisotopic Mass

572.38975 Da

IUPAC Name

N-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)butanimine oxide

Traditional Name

N-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)butanimine oxide

CAS Registry Number

Not Available

SMILES

CCCC=[N+]([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

InChI Identifier

InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)

InChI Key

ANTPZYRJTJVDSW-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
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Nitrone
Secondary carboxylic acid amide
Shiff base
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Organic zwitterion
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.72	ALOGPS
logP	-3.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.37 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	155.18 m³·mol⁻¹	ChemAxon
Polarizability	66.48 Å³	ChemAxon
Number of Rings	0	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

85066585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide (NP0218683)

MOL for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

3D MOL for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

3D SDF for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

3D-SDF for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

PDB for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

3D PDB for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

SMILES for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

INCHI for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

Structure for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)

3D Structure for NP0218683 (n-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide)