NP-MRD: Showing NP-Card for 2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid (NP0220341)

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Record Information

Version

2.0

Created at

2022-09-05 21:37:44 UTC

Updated at

2022-09-05 21:37:44 UTC

NP-MRD ID

NP0220341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid

Description

2-[N-(1-{[2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-(C-hydroxycarbonimidoyl)amino]-3-methylbutanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid is found in Pseudomonas syringae. Based on a literature review very few articles have been published on 2-[N-(1-{[2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-(C-hydroxycarbonimidoyl)amino]-3-methylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223372D          

 36 36  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  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
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 30  1  4  0  0  0
 34 35  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652309052223372D          

 36 36  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  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
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 30  1  4  0  0  0
 34 35  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(NC(O)=NC(C(C)C)C(O)=O)C(O)=NC1C=CCCN=C(O)C=CC(N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H41N5O6/c1-7-16(6)21(30-25(36)29-20(15(4)5)24(34)35)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h8,10-12,14-18,20-21H,7,9,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)

> <INCHI_KEY>
AXZPAGVFIVOODG-UHFFFAOYSA-N

> <FORMULA>
C25H41N5O6

> <MOLECULAR_WEIGHT>
507.632

> <EXACT_MASS>
507.30568406

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.0921585032077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[N-(1-{[2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-(C-hydroxycarbonimidoyl)amino]-3-methylbutanoic acid

> <JCHEM_LOGP>
-1.0228483846344678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-0.2729444590679062

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.011074610886134

> <JCHEM_PKA_STRONGEST_BASIC>
15.361193793707264

> <JCHEM_POLAR_SURFACE_AREA>
179.68999999999997

> <JCHEM_REFRACTIVITY>
137.75590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-(C-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   20   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-[N-(1-{[2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-(C-hydroxycarbonimidoyl)amino]-3-methylbutanoate	Generator

Chemical Formula

C₂₅H₄₁N₅O₆

Average Mass

507.6320 Da

Monoisotopic Mass

507.30568 Da

IUPAC Name

2-[N-(1-{[2,7-dihydroxy-5-(propan-2-yl)-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-(C-hydroxycarbonimidoyl)amino]-3-methylbutanoic acid

Traditional Name

2-(N-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-(C-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(O)=NC(C(C)C)C(O)=O)C(O)=NC1C=CCCN=C(O)C=CC(N=C1O)C(C)C

InChI Identifier

InChI=1S/C25H41N5O6/c1-7-16(6)21(30-25(36)29-20(15(4)5)24(34)35)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h8,10-12,14-18,20-21H,7,9,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)

InChI Key

AXZPAGVFIVOODG-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

Species Name	Source	Reference
Pseudomonas syringae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Lactam
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1	ChemAxon
pKa (Strongest Acidic)	-6	ChemAxon
pKa (Strongest Basic)	15.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.76 m³·mol⁻¹	ChemAxon
Polarizability	54.09 Å³	ChemAxon
Number of Rings	1	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

156603002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid (NP0220341)

MOL for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

3D MOL for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

3D SDF for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

3D-SDF for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

PDB for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

3D PDB for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

SMILES for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

INCHI for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

Structure for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)

3D Structure for NP0220341 (2-(n-{1-[(2,7-dihydroxy-5-isopropyl-1,6-diazacyclododeca-1,3,6,9-tetraen-8-yl)-c-hydroxycarbonimidoyl]-2-methylbutyl}-(c-hydroxycarbonimidoyl)amino)-3-methylbutanoic acid)