NP-MRD: Showing NP-Card for Almiramide C (NP0009195)

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Record Information

Version

2.0

Created at

2020-12-09 06:37:14 UTC

Updated at

2021-07-15 17:02:34 UTC

NP-MRD ID

NP0009195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Almiramide C

Provided By

NPAtlas

Description

(2S)-2-[(2S)-2-[(2R)-N,2-dimethyloct-7-enamido]-N,3-dimethylbutanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methylbutanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Almiramide C is found in Cyanobacterium. Based on a literature review very few articles have been published on (2S)-2-[(2S)-2-[(2R)-N,2-dimethyloct-7-enamido]-N,3-dimethylbutanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

118118  0  0  0  0            999 V2000
   10.5766   -1.8929   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3743   -1.1019   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2526    0.3590   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9097    0.8796   -0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8541    2.3561   -0.6764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6033    3.0025   -0.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3252    2.6575   -0.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4420    2.9992   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    1.3407   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.6210   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    0.7282    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    1.5137    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -0.6058    0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -0.6520    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -1.6615    1.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.1912    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    1.3300   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -0.0718    1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1702   -0.4224   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.1299   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.0716    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -1.3852   -1.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3135   -1.2140   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -0.9863    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.2806   -1.9100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.4674   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -1.1897   -1.6246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1340   -2.3625   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    0.1081   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    0.9242   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800    0.4946   -0.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335    1.8088   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5525   -0.2382   -1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3429   -0.8444   -0.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8590    0.0953    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0877    0.2877    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5380    1.1516    3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7286    1.8374    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4737    1.6253    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0615    0.7687    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4201    0.4967   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604    1.8064   -2.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4478   -0.0920   -2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -2.8549   -1.4978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0645   -3.7637   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -3.0323   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.1124    1.9274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6031    1.3193    3.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.0959    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -1.5898    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9838   -1.3173    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -1.9446    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545   -1.4634   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6741   -2.9709   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013   -1.5813    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640    0.8954   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    0.5828   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974    0.6145    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    0.3855   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837    2.6439   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    2.7874   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8794    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863    4.1262   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    3.4542   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031    3.8512   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    3.2637   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    2.1233   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.3424    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    2.6120    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    1.3545    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.9696   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    1.8388   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.9606   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    2.1326    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -1.0007    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.3376    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.7953   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -2.4645   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -0.7943   -3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.0421   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986   -1.2756   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8616   -3.0278   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -3.0114   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138   -2.0428    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716    2.1214   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    2.5719   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0360    1.8180    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1442   -1.1278   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8284   -1.7104    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2614   -1.3276   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -0.2485    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337    1.3065    3.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0700    2.5226    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116    2.1858    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6732    0.6272   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085    1.9706   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7118    2.5990   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.0666   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -3.2682    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -4.1260   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -4.6684   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -4.0655   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.9445   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -2.3509   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.0154    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.4264    4.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.3073    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.5217    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.0990    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    1.1466    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.3416    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -2.5508    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.6512    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -0.8396    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -2.2657    3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -1.5890   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815   -3.0401    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -1.5502    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 13 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 40 35  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  1  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
 12 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 13 71  1  6  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18 75  1  1  0  0  0
 21 76  1  0  0  0  0
 22 77  1  6  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
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 28 82  1  0  0  0  0
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 28 84  1  0  0  0  0
 32 85  1  0  0  0  0
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 33 88  1  6  0  0  0
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 44 98  1  6  0  0  0
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 45101  1  0  0  0  0
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 51114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
M  END

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
   10.5766   -1.8929   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3743   -1.1019   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2526    0.3590   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    0.8796   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    2.3561   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6033    3.0025   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    2.6575   -0.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4420    2.9992   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    1.3407   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.6210   -1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    0.7282    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    1.5137    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -0.6058    0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4271   -0.6520    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -1.6615    1.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.1912    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    1.3300   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

118118  0  0  0  0            999 V2000
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  1  2  2  3  0  0  0
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 52118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009195

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h14,17,19-20,22-23,25-29,31-34H,1,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
QYTBDYVUMOVEHG-CWXFOQKSSA-N

> <FORMULA>
C40H66N6O6

> <MOLECULAR_WEIGHT>
727.004

> <EXACT_MASS>
726.504383869

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.01702329249521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N,2-dimethyloct-7-enamide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.663010443666664

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.815949185688982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.573147627716796

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29545248564262516

> <JCHEM_POLAR_SURFACE_AREA>
153.42999999999998

> <JCHEM_REFRACTIVITY>
204.39600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N,2-dimethyloct-7-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
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   -2.0645   -3.7637   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -3.0323   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.1124    1.9274 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6031    1.3193    3.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.0959    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -1.5898    1.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9838   -1.3173    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -1.9446    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545   -1.4634   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6741   -2.9709   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013   -1.5813    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640    0.8954   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    0.5828   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974    0.6145    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    0.3855   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.577  -1.893  -1.789  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.374  -1.102  -0.765  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.253   0.359  -0.954  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.910   0.880  -0.464  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.854   2.356  -0.676  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.603   3.002  -0.244  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325   2.658  -0.881  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.442   2.999  -2.376  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.762   1.341  -0.753  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.611   0.621  -1.798  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.340   0.728   0.459  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.430   1.514   1.677  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.843  -0.606   0.557  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.427  -0.652   0.931  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.105  -1.662   1.692  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.371   0.191   0.611  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.531   1.330  -0.251  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.018  -0.072   1.144  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.170  -0.422  -0.006  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.585  -0.130  -1.145  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.089  -1.072   0.052  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.874  -1.385  -1.124  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.313  -1.214  -0.901  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.743  -0.986   0.287  0.00  0.00           O+0
HETATM   25  N   UNK     0      -4.296  -1.281  -1.910  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.908  -1.467  -3.287  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.731  -1.190  -1.625  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.134  -2.362  -0.740  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.044   0.108  -1.032  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.102   0.924  -0.741  0.00  0.00           O+0
HETATM   31  N   UNK     0      -7.380   0.495  -0.766  0.00  0.00           N+0
HETATM   32  C   UNK     0      -7.534   1.809  -0.100  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.553  -0.238  -1.151  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.343  -0.844  -0.037  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.859   0.095   0.977  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.088   0.288   2.120  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.538   1.152   3.087  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.729   1.837   2.968  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.474   1.625   1.821  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.062   0.769   0.825  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.420   0.497  -2.103  0.00  0.00           C+0
HETATM   42  N   UNK     0      -9.160   1.806  -2.572  0.00  0.00           N+0
HETATM   43  O   UNK     0     -10.448  -0.092  -2.511  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.639  -2.855  -1.498  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.064  -3.764  -0.377  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.189  -3.032  -1.862  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.620   1.112   1.927  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.603   1.319   3.059  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.761   1.096   2.519  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.690  -1.590   1.311  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.984  -1.317   2.728  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.938  -1.945   0.499  0.00  0.00           C+0
HETATM   53  H   UNK     0      10.655  -1.463  -2.783  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.674  -2.971  -1.714  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.301  -1.581   0.217  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.064   0.895  -0.416  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.264   0.583  -2.054  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.897   0.615   0.638  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.075   0.386  -0.938  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.184   2.644  -1.706  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.677   2.787  -0.028  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.566   2.879   0.884  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.786   4.126  -0.333  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.577   3.454  -0.506  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.803   3.851  -2.665  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.487   3.264  -2.623  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.171   2.123  -3.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.562   1.342   2.355  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.304   2.612   1.403  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.346   1.355   2.259  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.849  -0.970  -0.562  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.558   1.839  -0.495  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.969   0.961  -1.231  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.151   2.133   0.178  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.089  -1.001   1.792  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.468  -1.338   0.968  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.516  -0.795  -1.957  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.065  -2.465  -3.697  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.574  -0.794  -3.920  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.888  -1.042  -3.460  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.299  -1.276  -2.568  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.862  -3.028  -1.230  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.249  -3.011  -0.534  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.514  -2.043   0.224  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.572   2.121  -0.028  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.962   2.572  -0.704  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.036   1.818   0.886  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.144  -1.128  -1.748  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.828  -1.710   0.463  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.261  -1.328  -0.487  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.147  -0.249   2.219  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.934   1.307   3.990  0.00  0.00           H+0
HETATM   93  H   UNK     0     -11.070   2.523   3.752  0.00  0.00           H+0
HETATM   94  H   UNK     0     -12.412   2.186   1.766  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.673   0.627  -0.061  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.409   1.971  -3.270  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.712   2.599  -2.226  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.250  -3.067  -2.374  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.077  -3.268   0.605  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.126  -4.126  -0.527  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.442  -4.668  -0.411  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.005  -4.066  -2.268  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.459  -2.945  -0.962  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.082  -2.351  -2.666  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.686   2.015   1.284  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.071   1.426   4.049  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.146   2.307   2.955  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.346   0.522   3.133  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.868   2.099   3.035  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.494   1.147   1.691  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.949   0.342   3.276  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.079  -2.551   1.295  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.288  -0.651   3.267  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.005  -0.840   2.817  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.978  -2.266   3.356  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.808  -1.589  -0.564  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.082  -3.040   0.403  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.864  -1.550   0.955  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8    9   64                                             
CONECT    8    7   65   66   67                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   68   69   70                                             
CONECT   13   11   14   50   71                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   72   73   74                                             
CONECT   18   16   19   47   75                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   76                                                  
CONECT   22   21   23   44   77                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   78   79   80                                             
CONECT   27   25   28   29   81                                             
CONECT   28   27   82   83   84                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   85   86   87                                             
CONECT   33   31   34   41   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   40                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   92                                                  
CONECT   38   37   39   93                                                  
CONECT   39   38   40   94                                                  
CONECT   40   39   35   95                                                  
CONECT   41   33   42   43                                                  
CONECT   42   41   96   97                                                  
CONECT   43   41                                                            
CONECT   44   22   45   46   98                                             
CONECT   45   44   99  100  101                                             
CONECT   46   44  102  103  104                                             
CONECT   47   18   48   49  105                                             
CONECT   48   47  106  107  108                                             
CONECT   49   47  109  110  111                                             
CONECT   50   13   51   52  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50  116  117  118                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  236    0
END

RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
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   10.3743   -1.1019   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9097    0.8796   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    2.3561   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3252    2.6575   -0.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4420    2.9992   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    1.3407   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
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 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  1  0
 41 43  2  0
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 44 46  1  0
 18 47  1  0
 47 48  1  0
 47 49  1  0
 13 50  1  0
 50 51  1  0
 50 52  1  0
 40 35  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  1
  8 65  1  0
  8 66  1  0
  8 67  1  0
 12 68  1  0
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 12 70  1  0
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 18 75  1  1
 21 76  1  0
 22 77  1  6
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 27 81  1  6
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 28 83  1  0
 28 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  6
 34 89  1  0
 34 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 44 98  1  6
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  6
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 50112  1  1
 51113  1  0
 51114  1  0
 51115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-2-[(2R)-N,2-Dimethyloct-7-enamido]-N,3-dimethylbutanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl]-3-methylbutanimidate	Generator

Chemical Formula

C₄₀H₆₆N₆O₆

Average Mass

727.0040 Da

Monoisotopic Mass

726.50438 Da

IUPAC Name

(2R)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-N,2-dimethyloct-7-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC=C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C40H66N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h14,17,19-20,22-23,25-29,31-34H,1,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1

InChI Key

QYTBDYVUMOVEHG-CWXFOQKSSA-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
Cyanobacterium	NPAtlas	20441198

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
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	4.63	ALOGPS
logP	4.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.43 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	204.4 m³·mol⁻¹	ChemAxon
Polarizability	83.02 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

NPA017954

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24671379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46237304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Almiramide C (NP0009195)

MOL for NP0009195 (Almiramide C)

3D MOL for NP0009195 (Almiramide C)

3D SDF for NP0009195 (Almiramide C)

3D-SDF for NP0009195 (Almiramide C)

PDB for NP0009195 (Almiramide C)

3D PDB for NP0009195 (Almiramide C)

SMILES for NP0009195 (Almiramide C)

INCHI for NP0009195 (Almiramide C)

Structure for NP0009195 (Almiramide C)

3D Structure for NP0009195 (Almiramide C)