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Showing NP-Card for N2-(3-Hydroxysuccinoyl)arginine (NP0336415)

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Record Information
Version2.0
Created at2024-09-11 06:09:49 UTC
Updated at2024-09-11 06:09:49 UTC
NP-MRD IDNP0336415
Secondary Accession NumbersNone
Natural Product Identification
Common NameN2-(3-Hydroxysuccinoyl)arginine
Description Based on a literature review very few articles have been published on N2-(3-Hydroxysuccinoyl)arginine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)


  Mrv2104 05262308422D          

 20 19  0  0  0  0            999 V2000
   -0.8319   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
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3D MOL for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)

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3D SDF for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)

  Mrv2104 05262308422D          

 20 19  0  0  0  0            999 V2000
   -0.8319   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCC(NC(=O)CC(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18N4O6/c11-10(12)13-3-1-2-5(8(17)18)14-7(16)4-6(15)9(19)20/h5-6,15H,1-4H2,(H,14,16)(H,17,18)(H,19,20)(H4,11,12,13)

> <INCHI_KEY>
RPIGYIHDWMPXDY-UHFFFAOYNA-N

> <FORMULA>
C10H18N4O6

> <MOLECULAR_WEIGHT>
290.276

> <EXACT_MASS>
290.122634316

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.619480711954726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-(3-carboxy-3-hydroxypropanamido)pentanoic acid

> <JCHEM_LOGP>
-4.461377125407115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.581439215349729

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8916978873449493

> <JCHEM_PKA_STRONGEST_BASIC>
12.08010922032502

> <JCHEM_POLAR_SURFACE_AREA>
185.82999999999998

> <JCHEM_REFRACTIVITY>
75.59839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-(3-carboxy-3-hydroxypropanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)
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PDB for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.553  -3.105   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.804  -2.322   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.212  -3.105   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.514  -0.759   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.263   0.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.145  -0.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.553   0.023   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.804  -0.759   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.212   0.023   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.922   1.583   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.922   0.023   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.330  -0.759   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.212   1.987   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.330   3.105   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.004   2.488   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.039   1.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.703   1.354   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.365   0.091   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.605   1.354   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.963   0.365   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5   11                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   13                                                       
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)
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SMILES for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)
NC(=N)NCCCC(NC(=O)CC(O)C(O)=O)C(O)=O
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INCHI for NP0336415 (N2-(3-Hydroxysuccinoyl)arginine)
InChI=1/C10H18N4O6/c11-10(12)13-3-1-2-5(8(17)18)14-7(16)4-6(15)9(19)20/h5-6,15H,1-4H2,(H,14,16)(H,17,18)(H,19,20)(H4,11,12,13)
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SynonymsNot Available
Chemical FormulaC10H18N4O6
Average Mass290.2760 Da
Monoisotopic Mass290.12263 Da
IUPAC Name5-carbamimidamido-2-(3-carboxy-3-hydroxypropanamido)pentanoic acid
Traditional Name5-carbamimidamido-2-(3-carboxy-3-hydroxypropanamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC(NC(=O)CC(O)C(O)=O)C(O)=O
InChI Identifier
InChI=1/C10H18N4O6/c11-10(12)13-3-1-2-5(8(17)18)14-7(16)4-6(15)9(19)20/h5-6,15H,1-4H2,(H,14,16)(H,17,18)(H,19,20)(H4,11,12,13)
InChI KeyRPIGYIHDWMPXDY-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-4.5ChemAxon
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)12.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area185.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity75.6 m³·mol⁻¹ChemAxon
Polarizability27.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References