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Showing NP-Card for 5-Aminopentanamide (NP0091965)

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Record Information
Version2.0
Created at2022-05-11 18:53:20 UTC
Updated at2022-05-11 18:53:20 UTC
NP-MRD IDNP0091965
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Aminopentanamide
Description5-Aminopentanamide, also known as 5-aminovaleramide, belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. 5-Aminopentanamide is a very strong basic compound (based on its pKa). A fatty amide consisting of pentanamide having an amino substituent at the 5-position.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091965 (5-Aminopentanamide)


  Mrv0541 02241203482D          

  8  7  0  0  0  0            999 V2000
   10.0559   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -5.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
Download

3D MOL for NP0091965 (5-Aminopentanamide)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.2351    0.5529   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    0.2684   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.7218    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.9896    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    0.2706    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.0991   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.9232   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -1.2679   -0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.8503   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -0.1817    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.0640   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    1.2366   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.2523    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -1.6644    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -1.4298   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.7465    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.9564   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.7278    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.9339   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    0.6971   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
M  END
Download

3D SDF for NP0091965 (5-Aminopentanamide)


  Mrv0541 02241203482D          

  8  7  0  0  0  0            999 V2000
   10.0559   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -5.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)

> <INCHI_KEY>
OTIAVLWNTIXJDO-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O

> <MOLECULAR_WEIGHT>
116.1616

> <EXACT_MASS>
116.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.025910755151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminopentanamide

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-0.9841755643333333

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.94112919095558

> <JCHEM_PKA_STRONGEST_BASIC>
9.905080622222428

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
31.881

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminopentamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091965 (5-Aminopentanamide)

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PDB for NP0091965 (5-Aminopentanamide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.771 -12.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.437 -13.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.105 -13.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.104 -12.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.438 -12.691   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.770 -13.461   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      22.772 -13.461   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      21.438 -11.151   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0091965 (5-Aminopentanamide)
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SMILES for NP0091965 (5-Aminopentanamide)
NCCCCC(N)=O
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INCHI for NP0091965 (5-Aminopentanamide)
InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)
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View in JSmol
Synonyms
ValueSource
5-AminovaleramideChEBI
5-Aminovaleric acid amideChEBI
5-Aminovalerate amideGenerator
Chemical FormulaC5H12N2O
Average Mass116.1616 Da
Monoisotopic Mass116.09496 Da
IUPAC Name5-aminopentanamide
Traditional Nameaminopentamide
CAS Registry NumberNot Available
SMILES
NCCCCC(N)=O
InChI Identifier
InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)
InChI KeyOTIAVLWNTIXJDO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentDelta amino acids and derivatives  
Alternative Parents
Substituents
  • Delta amino acid or derivatives
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-0.98ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)16.94ChemAxon
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.88 m³·mol⁻¹ChemAxon
Polarizability13.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012176  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028830  
KNApSAcK IDNot Available
Chemspider ID388481  
KEGG Compound IDC00990  
BioCyc ID5-AMINOPENTANAMIDE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439358  
PDB IDNot Available
ChEBI ID18120  
Good Scents IDNot Available
References
General ReferencesNot Available