NP-MRD: Showing NP-Card for 2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid (NP0290899)

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Record Information

Version

2.0

Created at

2022-09-09 21:47:11 UTC

Updated at

2022-09-09 21:47:11 UTC

NP-MRD ID

NP0290899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid

Description

2-{[2-({2-[(2-{[1,3-Dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223472D          

 66 67  0  0  0  0            999 V2000
   -7.5920  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4486  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1618  -14.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8762  -15.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2672  -17.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473  -18.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618  -17.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473  -18.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672  -19.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9816  -18.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961  -19.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106  -18.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251  -19.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251  -20.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8395  -18.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251  -17.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540  -19.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402  -20.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472  -20.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597  -19.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847  -19.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972  -20.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8597  -22.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077  -19.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792  -18.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961  -20.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106  -20.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816  -20.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618  -19.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762  -18.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618  -20.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762  -20.5747    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 11  1  4  0  0  0
 14 15  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 25  1  4  0  0  0
 32 33  2  0  0  0  0
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 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
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 37 39  1  0  0  0  0
 40 39  1  4  0  0  0
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 49 50  1  0  0  0  0
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 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 49 58  1  0  0  0  0
 46 58  1  0  0  0  0
 58 59  2  0  0  0  0
 39 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 35 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
    3.3223   -0.5614   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    0.1092   -3.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    0.9511   -3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    1.0152   -4.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    1.8490   -2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.5991   -1.1344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7491    0.2678   -0.6598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -0.0304    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    0.9958    1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -1.4781    0.8884 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2804   -3.7831   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0450   -1.2587   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089    1.5525    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4814    3.2238   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092223472D          

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M  END
> <DATABASE_ID>
NP0290899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC(CO)N=C(O)C(CC(O)=N)N=C(O)C(CCCCCC)N=C(O)C(N=C(O)C(N=C(O)C(CO)N1CC2=C(C=C(O)C(C)=C2OC)C1=O)C(C)O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N7O12/c1-8-11-13-15-16-17-18-19-21-31(26-55)49-43(61)35(24-38(48)59)51-42(60)34(22-20-14-12-9-2)50-45(63)39(28(4)10-3)52-46(64)40(30(6)57)53-44(62)36(27-56)54-25-33-32(47(54)65)23-37(58)29(5)41(33)66-7/h23,28,30-31,34-36,39-40,55-58H,8-22,24-27H2,1-7H3,(H2,48,59)(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,62)

> <INCHI_KEY>
XPHWGDOKBVDYOP-UHFFFAOYSA-N

> <FORMULA>
C47H79N7O12

> <MOLECULAR_WEIGHT>
934.186

> <EXACT_MASS>
933.578671012

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.33553063569562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidic acid

> <JCHEM_LOGP>
4.968044954690876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8910612299157132

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9962930737615849

> <JCHEM_PKA_STRONGEST_BASIC>
12.783268487742854

> <JCHEM_POLAR_SURFACE_AREA>
317.49

> <JCHEM_REFRACTIVITY>
260.93330000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidic 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     -14.172 -24.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.838 -23.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.504 -24.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.171 -23.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.837 -24.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.503 -23.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.170 -24.546   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.836 -23.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.502 -24.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.169 -23.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.835 -24.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.499 -23.776   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.832 -24.546   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.835 -26.086   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.169 -26.856   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.502 -26.086   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.169 -28.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.502 -29.166   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.836 -28.396   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.836 -26.856   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -6.170 -29.166   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.835 -29.166   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.835 -30.706   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.169 -31.476   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.499 -31.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.832 -30.706   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.166 -31.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.500 -30.706   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.833 -31.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.167 -30.706   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.501 -31.476   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.499 -33.016   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.835 -33.786   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.169 -33.016   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.835 -35.326   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.499 -36.096   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.832 -35.326   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.832 -33.786   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.166 -36.096   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       4.500 -35.326   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.833 -36.096   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.833 -37.636   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.167 -35.326   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.167 -33.786   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.833 -33.016   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       8.501 -36.096   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.662 -37.628   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.168 -37.948   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.938 -36.614   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.478 -36.614   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.248 -37.948   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.788 -37.948   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.478 -39.282   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.248 -40.615   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.938 -39.282   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.168 -40.615   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.938 -41.949   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.908 -35.470   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.228 -33.963   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.166 -37.636   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.500 -38.406   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.832 -38.406   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.169 -36.096   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.502 -35.326   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.169 -37.636   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.502 -38.406   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   63                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   60                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   58                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   48   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   49   46   59                                                  
CONECT   59   58                                                            
CONECT   60   39   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   35   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidate	Generator

Chemical Formula

C₄₇H₇₉N₇O₁₂

Average Mass

934.1860 Da

Monoisotopic Mass

933.57867 Da

IUPAC Name

2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-2,3-dihydro-1H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidic acid

Traditional Name

2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3H-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-N-(1-hydroxydodecan-2-yl)butanediimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(CO)N=C(O)C(CC(O)=N)N=C(O)C(CCCCCC)N=C(O)C(N=C(O)C(N=C(O)C(CO)N1CC2=C(C=C(O)C(C)=C2OC)C1=O)C(C)O)C(C)CC

InChI Identifier

InChI=1S/C47H79N7O12/c1-8-11-13-15-16-17-18-19-21-31(26-55)49-43(61)35(24-38(48)59)51-42(60)34(22-20-14-12-9-2)50-45(63)39(28(4)10-3)52-46(64)40(30(6)57)53-44(62)36(27-56)54-25-33-32(47(54)65)23-37(58)29(5)41(33)66-7/h23,28,30-31,34-36,39-40,55-58H,8-22,24-27H2,1-7H3,(H2,48,59)(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,62)

InChI Key

XPHWGDOKBVDYOP-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 peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Isoindolone
Isoindole or derivatives
Isoindole
Isoindoline
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Tertiary carboxylic acid amide
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	4.97	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	317.49 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	260.93 m³·mol⁻¹	ChemAxon
Polarizability	104.34 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

162814693

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-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid (NP0290899)

MOL for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

3D MOL for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

3D SDF for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

3D-SDF for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

PDB for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

3D PDB for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

SMILES for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

INCHI for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

Structure for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)

3D Structure for NP0290899 (2-{[2-({2-[(2-{[1,3-dihydroxy-2-(6-hydroxy-4-methoxy-5-methyl-1-oxo-3h-isoindol-2-yl)propylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxyoctylidene]amino}-n-(1-hydroxydodecan-2-yl)butanediimidic acid)