NP-MRD: Showing NP-Card for Dragonamide E (NP0008934)

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Record Information

Version

2.0

Created at

2020-12-09 06:25:19 UTC

Updated at

2021-07-15 17:01:50 UTC

NP-MRD ID

NP0008934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dragonamide E

Provided By

NPAtlas

Description

Dragonamide E belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Dragonamide E is found in Lyngbya majuscula. Dragonamide E was first documented in 2010 (PMID: 20030365). Based on a literature review very few articles have been published on Dragonamide E (PMID: 21030245).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

104104  0  0  0  0            999 V2000
   10.4472   -2.3058    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -2.3457    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -2.4002   -0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6051   -1.2143   -1.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2840    0.0919   -0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9277    0.5221   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    0.3062   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.5428   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.7375   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.3093   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4905    0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    1.9950    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.8793    0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5554    0.7395    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.3495   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.7406    1.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.9041    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.4289    1.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -0.2402    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.1130   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -0.1651    1.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.2008    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -0.0523    0.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3895   -1.2802   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.9174   -0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -1.8619   -0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -3.0772   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -1.4192   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7622   -1.1552   -1.8718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1174   -0.7210   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.5914   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703    1.0337   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7096    0.1444   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542   -1.1814   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1628   -1.6136   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -2.5001    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8043   -2.2140    0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -3.6391    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.2239   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2400    1.4585   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    2.4284    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.3156    2.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -0.8092    3.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -2.6352    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    2.8571   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9355    4.1044   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    2.4599   -2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9822   -2.2865    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577   -3.3419   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -2.3345   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629   -1.3108   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3934   -1.4158   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612    0.8617   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    0.1565    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.1486    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451   -0.0599   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4208   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.5922   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    2.5877    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    1.1691    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    2.7598    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    2.4720    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.8324    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    2.8722    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.9252    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.1016    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -1.2113    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.0659    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    0.5997    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.0226    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -2.7150   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -3.5024   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.7922   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687   -0.5054   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399   -0.3856   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -2.0828   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732    1.2946   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8501    2.0676   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344    0.4467   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2756   -1.8943   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9551   -2.6521   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5102   -2.9690    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0387   -1.2496    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.3936   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017    0.7458   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036    2.5075   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242    1.5128   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    2.7571    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    2.0839    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    3.2578    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -1.6881    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.2574    3.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.3438    4.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -1.0829    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -3.4601    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -2.5814    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.9146    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    3.2412   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    4.2544    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    4.9966   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8299    2.6114   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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 35 30  1  0  0  0  0
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  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
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M  END

     RDKit          3D

104104  0  0  0  0  0  0  0  0999 V2000
   10.4472   -2.3058    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -2.3457    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -2.4002   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -1.2143   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    0.0919   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    0.5221   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    0.3062   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.5428   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.7375   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.3093   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4905    0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    1.9950    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.8793    0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5554    0.7395    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.3495   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9430   -1.4192   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7622   -1.1552   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.7210   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.5914   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703    1.0337   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7096    0.1444   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542   -1.1814   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1628   -1.6136   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -2.5001    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8043   -2.2140    0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -3.6391    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.2239   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2400    1.4585   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    2.4284    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 47104  1  0
M  END


  Mrv1652307012120303D          

104104  0  0  0  0            999 V2000
   10.4472   -2.3058    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -2.3457    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9277    0.5221   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    0.3062   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.5428   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9430   -1.4192   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2400    1.4585   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    2.4284    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.3156    2.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -0.8092    3.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0550    2.8571   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1022    1.1691    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3798    2.4720    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1362   -1.1016    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0759   -2.7150   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-22,24-26,29-32H,14-15,17,23H2,2-12H3,(H2,38,43)/b27-20+/t29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
CWZFOUVOKBTZQE-BWDCGURESA-N

> <FORMULA>
C37H57N5O5

> <MOLECULAR_WEIGHT>
651.893

> <EXACT_MASS>
651.435969955

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.77398169650601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl]-N,2-dimethyloct-2-en-7-ynamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.546750364333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.665512345414655

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898147841705804

> <JCHEM_PKA_STRONGEST_BASIC>
0.04257775295581545

> <JCHEM_POLAR_SURFACE_AREA>
124.32999999999998

> <JCHEM_REFRACTIVITY>
186.39200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl]-N,2-dimethyloct-2-en-7-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104104  0  0  0  0  0  0  0  0999 V2000
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 40 86  1  0
 40 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  1
 43 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  1
 46 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 47104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.447  -2.306   1.941  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.864  -2.346   0.904  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.168  -2.400  -0.388  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.605  -1.214  -1.220  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.284   0.092  -0.637  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.928   0.522  -0.397  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.833   0.306  -1.060  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.005  -0.543  -2.321  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.482   0.738  -0.794  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.645   0.309  -1.721  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.882   1.490   0.205  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.682   1.995   1.321  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.470   1.879   0.272  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.555   0.740   0.497  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.876  -0.350  -0.110  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.390   0.741   1.304  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.037   1.904   2.064  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.540  -0.429   1.327  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.750  -0.240   0.687  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.646  -0.113  -0.616  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.046  -0.165   1.158  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.460  -0.201   2.569  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.206  -0.052   0.230  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.389  -1.280  -0.560  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.335  -1.917  -0.919  0.00  0.00           O+0
HETATM   26  N   UNK     0      -4.597  -1.862  -0.977  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.538  -3.077  -1.805  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.943  -1.419  -0.656  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.762  -1.155  -1.872  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.117  -0.721  -1.508  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.408   0.591  -1.228  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.670   1.034  -0.917  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.710   0.144  -0.876  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.454  -1.181  -1.152  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.163  -1.614  -1.468  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.615  -2.500   0.150  0.00  0.00           C+0
HETATM   37  N   UNK     0      -7.804  -2.214   0.817  0.00  0.00           N+0
HETATM   38  O   UNK     0      -6.096  -3.639   0.214  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.125   1.224  -0.531  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.240   1.458  -1.522  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.201   2.428   0.435  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.666  -1.316   2.509  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.394  -0.809   3.863  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.085  -2.635   2.312  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.055   2.857  -0.759  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.936   4.104  -0.575  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.890   2.460  -2.163  0.00  0.00           C+0
HETATM   48  H   UNK     0      10.982  -2.287   2.873  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.358  -3.342  -0.931  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.079  -2.334  -0.199  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.763  -1.311  -1.192  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.393  -1.416  -2.272  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.861   0.862  -1.272  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.906   0.157   0.329  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.800   1.149   0.506  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.745  -0.060  -2.982  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.037  -0.421  -2.928  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.066  -1.592  -2.137  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.978   2.588   2.009  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.102   1.169   1.911  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.383   2.760   0.985  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.380   2.472   1.252  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.602   1.832   3.046  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.243   2.872   1.620  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.039   1.925   2.350  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.136  -1.102   0.533  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.406  -1.211   2.944  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.560   0.066   2.638  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.983   0.600   3.146  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.155   0.023   0.850  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.076  -2.715  -2.771  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.510  -3.502  -2.023  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.785  -3.792  -1.403  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.869  -0.505  -0.046  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.240  -0.386  -2.502  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.862  -2.083  -2.509  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.573   1.295  -1.264  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.850   2.068  -0.706  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.734   0.447  -0.633  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.276  -1.894  -1.122  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.955  -2.652  -1.688  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.510  -2.969   0.994  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.039  -1.250   1.166  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.182   1.394  -1.085  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.202   0.746  -2.364  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.104   2.507  -1.947  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.224   1.513  -1.030  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.173   2.757   0.706  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.704   2.084   1.359  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.793   3.258   0.002  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.769  -1.688   2.570  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.150   0.257   3.980  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.491  -1.344   4.338  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.219  -1.083   4.610  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.619  -3.460   2.113  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.762  -2.581   1.436  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.643  -2.915   3.247  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.034   3.241  -0.436  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.204   4.254   0.472  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.361   4.997  -0.902  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.829   3.961  -1.244  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.183   3.207  -2.698  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.416   1.507  -2.363  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.830   2.611  -2.728  0.00  0.00           H+0
CONECT    1    2   48                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   56   57   58                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   45   62                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   42   66                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   39   70                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   71   72   73                                             
CONECT   28   26   29   36   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   77                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   34   30   81                                                  
CONECT   36   28   37   38                                                  
CONECT   37   36   82   83                                                  
CONECT   38   36                                                            
CONECT   39   23   40   41   84                                             
CONECT   40   39   85   86   87                                             
CONECT   41   39   88   89   90                                             
CONECT   42   18   43   44   91                                             
CONECT   43   42   92   93   94                                             
CONECT   44   42   95   96   97                                             
CONECT   45   13   46   47   98                                             
CONECT   46   45   99  100  101                                             
CONECT   47   45  102  103  104                                             
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  208    0
END

RDKit          3D

104104  0  0  0  0  0  0  0  0999 V2000
   10.4472   -2.3058    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -2.3457    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -2.4002   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -1.2143   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    0.0919   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    0.5221   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    0.3062   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -0.5428   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.7375   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.3093   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4905    0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    1.9950    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.8793    0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5554    0.7395    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.3495   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.7406    1.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.9041    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.4289    1.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -0.2402    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.1130   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -0.1651    1.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.2008    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -0.0523    0.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3895   -1.2802   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.9174   -0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -1.8619   -0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -3.0772   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -1.4192   -0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7622   -1.1552   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.7210   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.5914   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703    1.0337   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7096    0.1444   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542   -1.1814   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1628   -1.6136   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6148   -2.5001    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8043   -2.2140    0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -3.6391    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.2239   -0.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2400    1.4585   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    2.4284    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.3156    2.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -0.8092    3.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -2.6352    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    2.8571   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9355    4.1044   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    2.4599   -2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9822   -2.2865    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577   -3.3419   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -2.3345   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629   -1.3108   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3934   -1.4158   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7344    0.4467   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2187   -1.0829    4.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -3.4601    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6428   -2.9146    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8299    2.6114   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2E)-N,2-Dimethyloct-2-en-7-ynamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-phenylpropanimidate	Generator

Chemical Formula

C₃₇H₅₇N₅O₅

Average Mass

651.8930 Da

Monoisotopic Mass

651.43597 Da

IUPAC Name

(2E)-N-[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl]-N,2-dimethyloct-2-en-7-ynamide

Traditional Name

(2E)-N-[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]-2-methylpropyl]-N,2-dimethyloct-2-en-7-ynamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(\C)=C\CCCC#C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C37H57N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-22,24-26,29-32H,14-15,17,23H2,2-12H3,(H2,38,43)/b27-20+/t29-,30-,31-,32-/m0/s1

InChI Key

CWZFOUVOKBTZQE-BWDCGURESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	NPAtlas	20030365

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Valine or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Acetylide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.33	ALOGPS
logP	4.55	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.9	ChemAxon
pKa (Strongest Basic)	0.043	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.33 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	186.39 m³·mol⁻¹	ChemAxon
Polarizability	74.77 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA019027

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24683055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44627610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Balunas MJ, Linington RG, Tidgewell K, Fenner AM, Urena LD, Togna GD, Kyle DE, Gerwick WH: Dragonamide E, a modified linear lipopeptide from Lyngbya majuscula with antileishmanial activity. J Nat Prod. 2010 Jan;73(1):60-6. doi: 10.1021/np900622m. [PubMed:20030365 ]
Nunnery JK, Mevers E, Gerwick WH: Biologically active secondary metabolites from marine cyanobacteria. Curr Opin Biotechnol. 2010 Dec;21(6):787-93. doi: 10.1016/j.copbio.2010.09.019. Epub 2010 Oct 26. [PubMed:21030245 ]

Showing NP-Card for Dragonamide E (NP0008934)

MOL for NP0008934 (Dragonamide E)

3D MOL for NP0008934 (Dragonamide E)

3D SDF for NP0008934 (Dragonamide E)

3D-SDF for NP0008934 (Dragonamide E)

PDB for NP0008934 (Dragonamide E)

3D PDB for NP0008934 (Dragonamide E)

SMILES for NP0008934 (Dragonamide E)

INCHI for NP0008934 (Dragonamide E)

Structure for NP0008934 (Dragonamide E)

3D Structure for NP0008934 (Dragonamide E)