NP-MRD: Showing NP-Card for 2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid (NP0174467)

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Record Information

Version

2.0

Created at

2022-09-03 11:43:37 UTC

Updated at

2022-09-03 11:43:37 UTC

NP-MRD ID

NP0174467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid

Description

2-(4-{4-Hexyl-2-oxa-6-azatricyclo[5.3.0.0¹,³]Dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0¹,³]Dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213432D          

 31 33  0  0  0  0            999 V2000
   -3.0067   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    2.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    1.3810    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -7.8174   -0.7763    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6650   -0.2481    2.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7984    0.1267    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9291    0.8264    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709   -0.1768    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939   -0.9353    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -1.2038   -0.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0840   -0.0081   -1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.3525   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -0.4470   -0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.5638   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    2.0043   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    1.3820   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.9513   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    3.1957   -2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    3.4730   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    2.4283   -1.3315 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3531    2.9303   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    1.7929    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.8398    1.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7472   -0.4530    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -1.2178    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.5064    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -2.2913    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   -1.4720    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907   -2.1284    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    0.6516    0.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0113    0.1094   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    1.4437   -0.9111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2385   -2.1089   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -1.7500   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -3.3108   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1149    1.7785    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839    0.7708   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -0.8225   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363   -0.3985    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686   -1.9182    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -1.7594   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418    0.6375   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    2.1711   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    2.9650   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.4471   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    3.8460   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    4.3492   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.9977   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    3.7301   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.3752   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.2141    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.3449    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -0.3313    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -1.1182    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.5037   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235   -0.5837   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -3.1055    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -3.0196   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -3.3038    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -1.8846    2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -0.4305    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395   -1.4389    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829   -3.1853    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -1.5212   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   -2.0345    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.1896    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084   -3.4951   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
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  3  2  2  0
  7 30  1  0
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 29 28  1  6
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 27 20  1  0
 29 17  1  0
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 17 45  1  6
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  6 37  1  0
  5 34  1  0
  5 35  1  0
  4 33  1  0
  2  1  1  0
 32 64  1  0
 27 63  1  1
M  END


  Mrv1652309032213432D          

 31 33  0  0  0  0            999 V2000
   -3.0067   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    2.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    1.3810    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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CNC2C=CC(=CC=CC(=O)NC(CCC(O)=N)C(O)=O)C22OC12

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N3O5/c1-2-3-4-5-7-15-14-25-18-12-10-16(23(18)21(15)31-23)8-6-9-20(28)26-17(22(29)30)11-13-19(24)27/h6,8-10,12,15,17-18,21,25H,2-5,7,11,13-14H2,1H3,(H2,24,27)(H,26,28)(H,29,30)

> <INCHI_KEY>
GUSMHFARJHQRFN-UHFFFAOYSA-N

> <FORMULA>
C23H33N3O5

> <MOLECULAR_WEIGHT>
431.533

> <EXACT_MASS>
431.242021175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13829093626312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0^{1,3}]dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-3.019012776598967

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2370147757543455

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6726297825046643

> <JCHEM_PKA_STRONGEST_BASIC>
12.823884337696544

> <JCHEM_POLAR_SURFACE_AREA>
135.04

> <JCHEM_REFRACTIVITY>
128.74339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0^{1,3}]dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.612  -3.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.106  -2.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.630  -1.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.124  -0.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.648   0.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.142   0.793   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.334   2.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.696   3.402   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.220   4.867   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.286   5.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.056   6.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.562   6.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.723   4.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.057   3.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.391   4.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.724   3.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.058   4.669   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.058   6.209   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      10.392   3.899   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.725   4.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.059   3.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.393   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.726   3.899   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      17.060   4.669   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      15.726   2.359   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.725   6.209   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.059   6.979   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.392   6.979   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.317   4.042   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.347   2.898   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.841   2.578   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   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   13   10   30   31                                             
CONECT   30   29   31                                                       
CONECT   31   30    7   29                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0,]dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoate	Generator

Chemical Formula

C₂₃H₃₃N₃O₅

Average Mass

431.5330 Da

Monoisotopic Mass

431.24202 Da

IUPAC Name

2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0^{1,3}]dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0^{1,3}]dec-8-en-10-ylidene}but-2-enamido)-4-(C-hydroxycarbonimidoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC1CNC2C=CC(=CC=CC(=O)NC(CCC(O)=N)C(O)=O)C22OC12

InChI Identifier

InChI=1S/C23H33N3O5/c1-2-3-4-5-7-15-14-25-18-12-10-16(23(18)21(15)31-23)8-6-9-20(28)26-17(22(29)30)11-13-19(24)27/h6,8-10,12,15,17-18,21,25H,2-5,7,11,13-14H2,1H3,(H2,24,27)(H,26,28)(H,29,30)

InChI Key

GUSMHFARJHQRFN-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 glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Para-oxazepine
Epoxypiperidine
Heterocyclic fatty acid
Fatty amide
N-acyl-amine
Piperidine
Fatty acyl
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkyl ether
Secondary aliphatic amine
Ether
Oxirane
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.04	ALOGPS
logP	-3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-0.67	ChemAxon
pKa (Strongest Basic)	12.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	128.74 m³·mol⁻¹	ChemAxon
Polarizability	48.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78410660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid (NP0174467)

MOL for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D MOL for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D SDF for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

PDB for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D PDB for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

SMILES for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

INCHI for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

Structure for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D Structure for NP0174467 (2-(4-{4-hexyl-2-oxa-6-azatricyclo[5.3.0.0?,?]dec-8-en-10-ylidene}but-2-enamido)-4-(c-hydroxycarbonimidoyl)butanoic acid)