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Showing NP-Card for Pyro-L-glutaminyl-L-glutamine (NP0335963)

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Record Information
Version2.0
Created at2024-09-11 04:04:56 UTC
Updated at2024-09-11 04:04:56 UTC
NP-MRD IDNP0335963
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyro-L-glutaminyl-L-glutamine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335963 (Pyro-L-glutaminyl-L-glutamine)

      
  Mrv2104 05262306372D          

 18 18  0  0  0  0            999 V2000
 2499.2747 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9886 2499.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7028 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4169 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1313 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8454 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5596 2500.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8454 2498.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7028 2500.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4169 2501.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9886 2501.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2747 2500.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8896 2500.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2222 2499.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4771 2498.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3021 2498.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5569 2499.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.4376 2499.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17  1  1  6  0  0  0
M  END
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3D MOL for NP0335963 (Pyro-L-glutaminyl-L-glutamine)

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3D SDF for NP0335963 (Pyro-L-glutaminyl-L-glutamine)
      
  Mrv2104 05262306372D          

 18 18  0  0  0  0            999 V2000
 2499.2747 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9886 2499.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7028 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4169 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1313 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8454 2499.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5596 2500.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8454 2498.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7028 2500.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4169 2501.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9886 2501.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2747 2500.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8896 2500.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2222 2499.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4771 2498.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3021 2498.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5569 2499.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.4376 2499.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17  1  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0335963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/s2

> <INCHI_KEY>
ILAITOFTZJRIFJ-IOMOGOHMNA-N

> <FORMULA>
C10H15N3O5

> <MOLECULAR_WEIGHT>
257.246

> <EXACT_MASS>
257.101170595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.86005491071332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid

> <JCHEM_LOGP>
-2.586282018333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.228953547906837

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.642629420149816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4909647510294994

> <JCHEM_POLAR_SURFACE_AREA>
138.58999999999997

> <JCHEM_REFRACTIVITY>
57.99780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335963 (Pyro-L-glutaminyl-L-glutamine)
Download
PDB for NP0335963 (Pyro-L-glutaminyl-L-glutamine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0    4665.3134666.669   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4666.6454665.897   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4667.9794666.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4669.3124665.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4670.6454666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4671.9784665.897   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    4673.3114666.669   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    4671.9784664.358   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4667.9794668.208   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4669.3124668.975   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4666.6454668.975   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4665.3134668.208   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0    4662.7274666.817   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    4661.4814665.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4661.9574664.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4663.4974664.447   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4663.9734665.912   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    4660.0174666.388   0.000  0.00  0.00           O+0
CONECT    1    2   12   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1                                                            
CONECT   13   14   17                                                       
CONECT   14   15   13   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13    1                                                  
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0335963 (Pyro-L-glutaminyl-L-glutamine)
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SMILES for NP0335963 (Pyro-L-glutaminyl-L-glutamine)
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O
Download
INCHI for NP0335963 (Pyro-L-glutaminyl-L-glutamine)
InChI=1/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/s2
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SynonymsNot Available
Chemical FormulaC10H15N3O5
Average Mass257.2460 Da
Monoisotopic Mass257.10117 Da
IUPAC Name(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid
Traditional Name(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid
CAS Registry NumberNot Available
SMILES
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O
InChI Identifier
InChI=1/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/s2
InChI KeyILAITOFTZJRIFJ-IOMOGOHMNA-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-2.6ChemAxon
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area138.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58 m³·mol⁻¹ChemAxon
Polarizability23.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available