NP-MRD: Showing NP-Card for n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid (NP0298352)

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Record Information

Version

2.0

Created at

2022-09-10 09:32:53 UTC

Updated at

2022-09-10 09:32:53 UTC

NP-MRD ID

NP0298352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid

Description

Hippospongin F belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on Hippospongin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211322D          

 33 35  0  0  0  0            999 V2000
    9.5004   -3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149   -3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294   -3.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149   -4.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294   -4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583   -4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873   -4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5409   -4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   -5.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9135   -5.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2189   -5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3682   -7.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5243   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0092   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8342   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0891   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8737   -7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0453   -8.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8299   -9.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0014   -9.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7551  -10.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6689  -10.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8619  -11.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4494  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4217   -8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542   -7.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6805   -5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735   -5.7181    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  2  0  0  0  0
  4  5  1  4  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
 12 32  2  0  0  0  0
 32 33  1  0  0  0  0
 10 33  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
   -2.0936   -3.8768   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -2.7552   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -1.5075   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1330    0.5827   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1313    2.6639    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    1.9809    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2139    1.2544    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2408    0.7932    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0197    1.2156    2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9206    1.9260    2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009   -1.3379    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -1.8657    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -3.0671   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -1.8692   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -1.2729   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144   -0.0715   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    1.2414   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    1.9843   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    1.2552   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    1.7296   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    2.9316   -1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    0.7603   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    1.1057   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    2.0265    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    1.3942    1.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    0.4725    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -0.0357    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959   -0.1050    3.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.0483   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -3.8051   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -3.9068    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -4.8378   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.7100   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.4622   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291    0.8929   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    0.0410    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    2.3708    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925    1.4847    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482    3.5976    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396    2.9386   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0950    1.0798   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0514    0.1934    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4770    2.4096    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770   -1.6965    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.4422   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -3.9252   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -1.0960   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -2.2301   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -1.0383    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -2.0583    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.5966   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.2690   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    1.6612   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533    0.2013   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967    2.9740    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837    2.2595   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168    0.6229    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2364   -0.9170   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
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 16  4  1  0
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  1 35  1  0
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  3 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
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  9 43  1  0
  9 44  1  0
 14 47  1  0
 12 46  1  0
 11 45  1  0
 15 48  1  0
 21 55  1  0
M  END


  Mrv1652309102211322D          

 33 35  0  0  0  0            999 V2000
    9.5004   -3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149   -3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294   -3.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149   -4.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294   -4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583   -4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873   -4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5409   -4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   -5.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9135   -5.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2189   -5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3682   -7.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5243   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0092   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8342   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0891   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8737   -7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0453   -8.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8299   -9.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0014   -9.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7551  -10.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6689  -10.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8619  -11.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4494  -10.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4217   -8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542   -7.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6805   -5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735   -5.7181    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  2  0  0  0  0
  4  5  1  4  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  2  0  0  0  0
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 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
 12 32  2  0  0  0  0
 32 33  1  0  0  0  0
 10 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NCCNC(=O)C1=CC(CCC\C(C)=C\C2=CC(CCCC3=COC=C3)=CO2)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N2O5/c1-19(13-24-14-22(17-32-24)8-4-6-21-9-12-31-16-21)5-3-7-23-15-25(33-18-23)26(30)28-11-10-27-20(2)29/h9,12-18H,3-8,10-11H2,1-2H3,(H,27,29)(H,28,30)/b19-13+

> <INCHI_KEY>
QKGOMBDFHQMKPO-CPNJWEJPSA-N

> <FORMULA>
C26H32N2O5

> <MOLECULAR_WEIGHT>
452.551

> <EXACT_MASS>
452.231122138

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22478989366281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-({4-[(4E)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid

> <JCHEM_LOGP>
4.57319634151252

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.055571145616277

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.589729815618197

> <JCHEM_PKA_STRONGEST_BASIC>
3.5936398444544606

> <JCHEM_POLAR_SURFACE_AREA>
101.11000000000001

> <JCHEM_REFRACTIVITY>
127.72260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({4-[(4E)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      17.734  -6.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.068  -6.832   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.402  -6.062   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      19.068  -8.372   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      20.402  -9.142   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.735  -8.372   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.069  -9.142   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      24.403  -8.372   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.403  -6.832   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      25.736  -9.142   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.143  -8.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.174  -9.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.705  -9.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.610 -10.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.142 -10.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.047 -11.830   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.421 -13.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.579 -11.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.484 -12.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.024 -12.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.500 -14.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.964 -14.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.285 -16.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.749 -16.838   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.069 -18.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.476 -18.970   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.315 -20.502   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.809 -20.822   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      40.039 -19.489   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.254 -15.285   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.008 -14.380   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.404 -10.994   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.897 -10.674   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   21   31                                                       
CONECT   31   30   19                                                       
CONECT   32   12   33                                                       
CONECT   33   32   10                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂N₂O₅

Average Mass

452.5510 Da

Monoisotopic Mass

452.23112 Da

IUPAC Name

N-[2-({4-[(4E)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid

Traditional Name

N-[2-({4-[(4E)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NCCNC(=O)C1=CC(CCC\C(C)=C\C2=CC(CCCC3=COC=C3)=CO2)=CO1

InChI Identifier

InChI=1S/C26H32N2O5/c1-19(13-24-14-22(17-32-24)8-4-6-21-9-12-31-16-21)5-3-7-23-15-25(33-18-23)26(30)28-11-10-27-20(2)29/h9,12-18H,3-8,10-11H2,1-2H3,(H,27,29)(H,28,30)/b19-13+

InChI Key

QKGOMBDFHQMKPO-CPNJWEJPSA-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 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Furoic acid or derivatives
Furan
Acetamide
Heteroaromatic compound
Secondary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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
logP	4.57	ChemAxon
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	3.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.11 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.72 m³·mol⁻¹	ChemAxon
Polarizability	52.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8988828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10813523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid (NP0298352)

MOL for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

3D MOL for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

3D SDF for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

3D-SDF for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

PDB for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

3D PDB for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

SMILES for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

INCHI for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

Structure for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)

3D Structure for NP0298352 (n-[2-({4-[(4e)-5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpent-4-en-1-yl]furan-2-yl}formamido)ethyl]ethanimidic acid)