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Showing NP-Card for L-Prolyl-L-proline (NP0334794)

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Record Information
Version2.0
Created at2024-09-10 19:59:41 UTC
Updated at2024-09-10 19:59:42 UTC
NP-MRD IDNP0334794
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Prolyl-L-proline
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334794 (L-Prolyl-L-proline)


  Mrv2104 05252322312D          

 15 16  0  0  0  0            999 V2000
   13.8017   -8.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7991   -7.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901   -8.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3368   -8.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -8.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1933   -9.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0012   -9.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109   -8.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4335   -7.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8265   -6.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2622   -8.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5972   -9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4043   -9.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8138   -8.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2174   -7.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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
  8  1  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11  8  1  0  0  0  0
 11 14  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
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3D MOL for NP0334794 (L-Prolyl-L-proline)

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3D SDF for NP0334794 (L-Prolyl-L-proline)

  Mrv2104 05252322312D          

 15 16  0  0  0  0            999 V2000
   13.8017   -8.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7991   -7.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901   -8.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3368   -8.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -8.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1933   -9.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0012   -9.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109   -8.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4335   -7.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8265   -6.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2622   -8.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5972   -9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4043   -9.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8138   -8.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2174   -7.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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
  8  1  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11  8  1  0  0  0  0
 11 14  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1CCCN1C(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)

> <INCHI_KEY>
RWCOTTLHDJWHRS-UHFFFAOYNA-N

> <FORMULA>
C10H16N2O3

> <MOLECULAR_WEIGHT>
212.249

> <EXACT_MASS>
212.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.373757160411984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-2.833168522112887

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.697175985862474

> <JCHEM_PKA_STRONGEST_BASIC>
9.817472044231538

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
53.0508

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334794 (L-Prolyl-L-proline)
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PDB for NP0334794 (L-Prolyl-L-proline)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      25.763 -15.033   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      25.758 -13.502   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.435 -15.794   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      23.029 -15.172   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      21.990 -16.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.761 -17.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.269 -17.333   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      27.087 -15.797   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      28.809 -13.676   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.676 -12.643   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      28.489 -15.174   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.248 -17.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.755 -17.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.519 -16.325   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.272 -13.194   0.000  0.00  0.00           O+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6                                                       
CONECT    8    1   11   12                                                  
CONECT    9   10   11   15                                                  
CONECT   10    9                                                            
CONECT   11    9    8   14                                                  
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   11   13                                                       
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0334794 (L-Prolyl-L-proline)
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SMILES for NP0334794 (L-Prolyl-L-proline)
OC(=O)C1CCCN1C(=O)C1CCCN1
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INCHI for NP0334794 (L-Prolyl-L-proline)
InChI=1/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)
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SynonymsNot Available
Chemical FormulaC10H16N2O3
Average Mass212.2490 Da
Monoisotopic Mass212.11609 Da
IUPAC Name1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
Traditional Name1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCCN1C(=O)C1CCCN1
InChI Identifier
InChI=1/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)
InChI KeyRWCOTTLHDJWHRS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-2.8ChemAxon
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)9.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.05 m³·mol⁻¹ChemAxon
Polarizability21.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available