NP-MRD: Showing NP-Card for 2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid (NP0288261)

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Record Information

Version

2.0

Created at

2022-09-09 17:53:28 UTC

Updated at

2022-09-09 17:53:28 UTC

NP-MRD ID

NP0288261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid

Description

2-(2-Chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic 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-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219532D          

 61 65  0  0  0  0            999 V2000
   -1.6963   -4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -4.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -4.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -4.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3188   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5323   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2952   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5923   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4894   -7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6344   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8893   -5.0233    0.0000 C   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  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  1  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 42 61  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.1267   -1.1488    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9508   -2.6441   -2.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -3.7366   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0007   -5.5866   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2094   -5.3731    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4373   -4.7851   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0288261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(N=C(O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)C(C)OC1=O)C1=CC=C(OC2OC(O)C(O)C(O)C2C(O)=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H52Cl2N4O13/c1-18-14-19(2)22(5)59-41(57)34(58-7)31(23-12-13-29(26(43)16-23)60-42-30(39(54)55)32(49)33(50)40(56)61-42)47-37(52)28(17-25-24-10-8-9-11-27(24)46-35(25)44)48(6)38(53)21(4)45-36(51)20(3)15-18/h8-14,16,19-22,28,30-34,40,42,46,49-50,56H,15,17H2,1-7H3,(H,45,51)(H,47,52)(H,54,55)

> <INCHI_KEY>
HAVFZVFKBRZERX-UHFFFAOYSA-N

> <FORMULA>
C42H52Cl2N4O13

> <MOLECULAR_WEIGHT>
891.79

> <EXACT_MASS>
890.2907932

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
88.83711688437236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid

> <JCHEM_LOGP>
3.06072915538409

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1244311889581082

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.338268835430133

> <JCHEM_PKA_STRONGEST_BASIC>
4.922203486686043

> <JCHEM_POLAR_SURFACE_AREA>
253.25999999999993

> <JCHEM_REFRACTIVITY>
220.77190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.166  -9.057   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.136  -7.912   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.612  -6.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.642  -7.592   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.118  -9.057   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.149  -7.272   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.625  -5.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.131  -5.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.594  -4.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.088  -4.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.070  -3.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.040  -2.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.533  -2.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.515  -0.589   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.485   0.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.961   2.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.979   0.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.503  -1.229   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.948   1.380   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.558   1.059   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.589   2.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.034  -0.405   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.540  -0.725   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.004  -1.550   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.403  -2.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.479  -3.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.986  -3.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.462  -4.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.557  -6.045   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       0.092  -6.521   0.000  0.00  0.00          Cl+0
HETATM   31  N   UNK     0       2.462  -7.291   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.926  -6.815   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.260  -7.585   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.594  -6.815   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.594  -5.275   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.260  -4.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.926  -5.275   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.551  -4.159   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.057  -3.839   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -0.075  -5.623   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.106  -6.768   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.630  -8.232   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.877  -8.553   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.353 -10.017   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.322 -11.162   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.798 -12.626   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.304 -12.947   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.335 -11.802   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.841 -12.122   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.872 -10.978   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.317 -13.587   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.823 -13.907   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.287 -14.731   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.762 -16.196   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.780 -14.411   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.750 -15.556   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.243 -15.235   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.226 -17.020   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.184 -10.842   0.000  0.00  0.00           C+0
HETATM   60 Cl   UNK     0      -2.215 -11.986   0.000  0.00  0.00          Cl+0
HETATM   61  C   UNK     0      -1.660  -9.377   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   32                                                  
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41   43   61                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   45   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   42                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

View in JSmol

Synonyms

Value	Source
2-(2-Chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylate	Generator

Chemical Formula

C₄₂H₅₂Cl₂N₄O₁₃

Average Mass

891.7900 Da

Monoisotopic Mass

890.29079 Da

IUPAC Name

2-(2-chloro-4-{7-[(2-chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(N=C(O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)C(C)OC1=O)C1=CC=C(OC2OC(O)C(O)C(O)C2C(O)=O)C(Cl)=C1

InChI Identifier

InChI=1S/C42H52Cl2N4O13/c1-18-14-19(2)22(5)59-41(57)34(58-7)31(23-12-13-29(26(43)16-23)60-42-30(39(54)55)32(49)33(50)40(56)61-42)47-37(52)28(17-25-24-10-8-9-11-27(24)46-35(25)44)48(6)38(53)21(4)45-36(51)20(3)15-18/h8-14,16,19-22,28,30-34,40,42,46,49-50,56H,15,17H2,1-7H3,(H,45,51)(H,47,52)(H,54,55)

InChI Key

HAVFZVFKBRZERX-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
Macrolactam
O-glycosyl compound
Glycosyl compound
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Phenoxy compound
Phenol ether
Halobenzene
Chlorobenzene
Beta-hydroxy acid
Benzenoid
Substituted pyrrole
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Hemiacetal
Carboxylic acid ester
Carboxamide group
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.06	ChemAxon
pKa (Strongest Acidic)	2.34	ChemAxon
pKa (Strongest Basic)	4.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	253.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	220.77 m³·mol⁻¹	ChemAxon
Polarizability	88.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163062707

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-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid (NP0288261)

MOL for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

3D MOL for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

3D SDF for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

3D-SDF for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

PDB for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

3D PDB for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

SMILES for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

INCHI for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

Structure for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)

3D Structure for NP0288261 (2-(2-chloro-4-{7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl}phenoxy)-4,5,6-trihydroxyoxane-3-carboxylic acid)