NP-MRD: Showing NP-Card for 2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid (NP0236256)

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Record Information

Version

2.0

Created at

2022-09-06 19:06:25 UTC

Updated at

2022-09-06 19:06:25 UTC

NP-MRD ID

NP0236256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid

Description

2-{2-[1-({1-Hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic 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-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221062D          

 53 57  0  0  0  0            999 V2000
   -2.1434    1.2375    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    2.4750    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1636    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2035    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6451    0.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7511    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
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  4  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  2 41  1  0  0  0  0
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 44 51  1  0  0  0  0
 43 52  2  0  0  0  0
 52 53  1  0  0  0  0
 41 53  1  0  0  0  0
M  END

     RDKit          3D

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 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
 45 73  1  0
 21 62  1  0
 18 61  1  6
 50 83  1  0
 51 84  1  0
 51 85  1  0
 51 86  1  0
 52 87  1  0
 52 88  1  0
 52 89  1  0
 17 60  1  0
 14 58  1  0
 14 59  1  0
 10 57  1  0
  6 56  1  0
  4 55  1  0
  2  1  1  0
M  END


  Mrv1652309062221062D          

 53 57  0  0  0  0            999 V2000
   -2.1434    1.2375    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    2.4750    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -3.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -5.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -5.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -5.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -6.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -3.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145    3.7125    0.0000 C   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
   -3.6116    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966    1.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8166    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013    1.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451    0.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    3.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 17 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 46 50  2  0  0  0  0
 50 51  1  0  0  0  0
 44 51  1  0  0  0  0
 43 52  2  0  0  0  0
 52 53  1  0  0  0  0
 41 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C1=C(OC(=N1)C1=COC(=N1)C(=O)OC)C1=CC=CC=C1)C(O)=NC(C(C)C)C(O)=NC(=C)C1=NC(=CO1)C1=NC(=CO1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C35H36N8O10/c1-7-17(4)24(42-30(47)25-26(19-11-9-8-10-12-19)53-33(43-25)22-15-52-34(40-22)35(48)49-6)29(46)41-23(16(2)3)28(45)37-18(5)31-39-21(14-50-31)32-38-20(13-51-32)27(36)44/h8-17,23-24H,5,7H2,1-4,6H3,(H2,36,44)(H,37,45)(H,41,46)(H,42,47)

> <INCHI_KEY>
LNXCNAKRXKEHQH-UHFFFAOYSA-N

> <FORMULA>
C35H36N8O10

> <MOLECULAR_WEIGHT>
728.719

> <EXACT_MASS>
728.255439391

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
76.22109476246203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid

> <JCHEM_LOGP>
4.32971188602813

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.598127855496625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.077652571978242

> <JCHEM_PKA_STRONGEST_BASIC>
4.126537683721067

> <JCHEM_POLAR_SURFACE_AREA>
272.2699999999999

> <JCHEM_REFRACTIVITY>
215.72170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   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  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.549  -5.926   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.025  -7.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.779  -8.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.779  -9.836   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.445 -10.606   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.113 -10.606   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.113 -12.146   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.533  -7.390   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -6.742   3.994   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -7.772   5.138   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.304   4.977   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -10.074   3.643   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -11.580   3.964   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.724   2.933   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0     -14.189   3.409   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0     -12.404   1.427   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.741   5.495   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.334   6.122   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.002   6.472   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.496   6.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   17                                                       
CONECT   26   16   27                                                       
CONECT   27   26   14   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   10   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38    6   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    2   42   53                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50   44                                                       
CONECT   52   43   53                                                       
CONECT   53   52   41                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidate	Generator

Chemical Formula

C₃₅H₃₆N₈O₁₀

Average Mass

728.7190 Da

Monoisotopic Mass

728.25544 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1=C(OC(=N1)C1=COC(=N1)C(=O)OC)C1=CC=CC=C1)C(O)=NC(C(C)C)C(O)=NC(=C)C1=NC(=CO1)C1=NC(=CO1)C(O)=N

InChI Identifier

InChI=1S/C35H36N8O10/c1-7-17(4)24(42-30(47)25-26(19-11-9-8-10-12-19)53-33(43-25)22-15-52-34(40-22)35(48)49-6)29(46)41-23(16(2)3)28(45)37-18(5)31-39-21(14-50-31)32-38-20(13-51-32)27(36)44/h8-17,23-24H,5,7H2,1-4,6H3,(H2,36,44)(H,37,45)(H,41,46)(H,42,47)

InChI Key

LNXCNAKRXKEHQH-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
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Phenyl-1,3-oxazole
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
2,4,5-trisubstituted 1,3-oxazole
2,4-disubstituted 1,3-oxazole
N-acyl-amine
Fatty amide
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Heteroaromatic compound
Oxazole
Methyl ester
Azole
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

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

9767654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11592892

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-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid (NP0236256)

MOL for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

3D MOL for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

3D SDF for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

3D-SDF for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

PDB for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

3D PDB for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

SMILES for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

INCHI for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

Structure for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)

3D Structure for NP0236256 (2-{2-[1-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({2-[2-(methoxycarbonyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylpentylidene)amino]-3-methylbutylidene}amino)ethenyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboximidic acid)