NP-MRD: Showing NP-Card for 2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid (NP0147090)

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Record Information

Version

2.0

Created at

2022-09-02 02:37:20 UTC

Updated at

2022-09-02 02:37:20 UTC

NP-MRD ID

NP0147090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid

Description

2-[(2-{[(2,3-Dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic 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. Based on a literature review very few articles have been published on 2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204372D          

 43 44  0  0  0  0            999 V2000
    4.2868   -6.6000    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   -6.6000    0.0000 O   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
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 22 23  1  0  0  0  0
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 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
    1.1584   -2.0333   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -1.0133   -1.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3465   -1.2221   -1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -1.1808    0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0579   -0.2774    1.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.7115    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    1.1466   -0.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.5793    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    1.5409    0.8969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208    1.2268    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    0.8982    2.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    1.2092    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6160    0.8505    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    1.1804    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5437   -1.2224    0.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7062   -1.6318   -0.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.2681   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -1.7322   -3.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9294   -0.8516   -1.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1366   -0.7272   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8607    0.3925   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618    1.4938   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    2.5869    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9087    1.5523   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2441    0.4600   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0383   -0.5303   -1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.2215    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.9594   -0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    0.7224    1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4906   -2.1889   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -3.0062   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -0.0346   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.5538   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -2.2253    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1899    2.6284    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2597    1.4803    3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9618   -3.3974    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4846   -1.3841    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5005   -0.1111   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 70  1  0
 38 71  1  0
 40 72  1  0
 43 73  1  0
M  END


  Mrv1652309022204372D          

 43 44  0  0  0  0            999 V2000
    4.2868   -6.6000    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
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    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(N=C(O)CN=C(O)C1=CC=CC(O)=C1O)C(=O)OC(C)C(N=C(O)CN=C(O)C1=CC=CC(O)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O13/c1-11(31)19(29-17(34)9-27-23(38)13-5-3-7-15(32)21(13)36)26(42)43-12(2)20(25(40)41)30-18(35)10-28-24(39)14-6-4-8-16(33)22(14)37/h3-8,11-12,19-20,31-33,36-37H,9-10H2,1-2H3,(H,27,38)(H,28,39)(H,29,34)(H,30,35)(H,40,41)

> <INCHI_KEY>
PBBQVMAFTMEVMY-UHFFFAOYSA-N

> <FORMULA>
C26H30N4O13

> <MOLECULAR_WEIGHT>
606.541

> <EXACT_MASS>
606.180937042

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.864968979212115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
2.7460094360000005

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4501822844672367

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8843715088640214

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3231768218000335

> <JCHEM_POLAR_SURFACE_AREA>
295.11

> <JCHEM_REFRACTIVITY>
145.27340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      17.338 -10.010   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18                                                            
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   33   40                                                  
CONECT   40   39                                                            
CONECT   41   25   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoate	Generator

Chemical Formula

C₂₆H₃₀N₄O₁₃

Average Mass

606.5410 Da

Monoisotopic Mass

606.18094 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C(N=C(O)CN=C(O)C1=CC=CC(O)=C1O)C(=O)OC(C)C(N=C(O)CN=C(O)C1=CC=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C26H30N4O13/c1-11(31)19(29-17(34)9-27-23(38)13-5-3-7-15(32)21(13)36)26(42)43-12(2)20(25(40)41)30-18(35)10-28-24(39)14-6-4-8-16(33)22(14)37/h3-8,11-12,19-20,31-33,36-37H,9-10H2,1-2H3,(H,27,38)(H,28,39)(H,29,34)(H,30,35)(H,40,41)

InChI Key

PBBQVMAFTMEVMY-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

Not Available

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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
Salicylic acid or derivatives
Salicylamide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Benzoic acid or derivatives
Benzamide
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.91	ALOGPS
logP	2.75	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	295.11 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	145.27 m³·mol⁻¹	ChemAxon
Polarizability	58.86 Å³	ChemAxon
Number of Rings	2	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

162815352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid (NP0147090)

MOL for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

3D MOL for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

3D SDF for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

3D-SDF for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

PDB for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

3D PDB for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

SMILES for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

INCHI for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

Structure for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)

3D Structure for NP0147090 (2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-({2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl}oxy)butanoic acid)