NP-MRD: Showing NP-Card for 3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid (NP0295814)

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Record Information

Version

2.0

Created at

2022-09-10 05:01:13 UTC

Updated at

2022-09-10 05:01:13 UTC

NP-MRD ID

NP0295814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid

Description

Minalemine F belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond. Based on a literature review very few articles have been published on Minalemine F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207012D          

 48 47  0  0  1  0            999 V2000
    5.4079    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6175    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885    4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8916    5.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357    5.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594    6.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035    7.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271    7.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948    9.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389    9.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626   10.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594   10.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562    2.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648    0.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207   -0.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3971   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239   -0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8916   -2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712   -2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6067   -3.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5421   -4.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389   -5.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4657    1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058    2.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5153    1.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 24 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  END

     RDKit          3D

112111  0  0  0  0  0  0  0  0999 V2000
   -9.6354    5.0446   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9458    5.6360    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    5.5653    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    4.6629   -0.9015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    6.3898    0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    7.0510    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    7.8816    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    7.0747    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    5.9781    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    5.1218    2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    4.0965    1.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    4.1843    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    5.3862    0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.9902    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    1.6859    0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6857    1.5303    2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.2810    2.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    0.3292    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.8299    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -2.1463    2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.9056    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -3.2225    3.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -4.0260    3.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.3033    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.6776   -0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.1380   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.3446   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.6082   -1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.6688   -1.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -0.6058   -2.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3414   -0.3563   -2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.3579   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -2.7571   -2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.3396   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.7469   -3.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.8075   -5.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -2.7458   -3.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -3.8887   -4.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -4.3118   -4.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -5.5174   -5.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -6.7438   -4.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -7.2611   -3.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -6.6443   -2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.2771   -1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -6.4308   -1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6791   -0.1473   -1.1959 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0112   -1.4938   -1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -0.5366   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4139    4.0594   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    4.5526   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    6.5137    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    7.7390   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    6.3395   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    8.3309    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870    8.7314    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    6.6833    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    7.7330    2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    5.3457    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    6.4491    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0027   -0.2419   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0842   -1.6897    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.3116    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1882   -3.4803   -5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -4.5000   -3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -5.7422   -5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0398   -8.2000   -3.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -6.9296   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -5.3493   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -0.1489   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 15 25  1  0
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 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 25 47  1  0
 47 50  1  0
 47 48  2  0
 47 49  2  0
 24 84  1  0
 24 85  1  0
 24 86  1  0
 23 82  1  0
 23 83  1  0
 22 80  1  0
 22 81  1  0
 21 78  1  0
 21 79  1  0
 20 76  1  0
 20 77  1  0
 19 74  1  0
 19 75  1  0
 18 72  1  0
 18 73  1  0
 17 70  1  0
 17 71  1  0
 16 68  1  0
 16 69  1  0
 15 67  1  1
 14 65  1  0
 14 66  1  0
 13 64  1  0
 10 62  1  0
 10 63  1  0
  9 60  1  0
  9 61  1  0
  8 58  1  0
  8 59  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  0
  6 55  1  0
  5 53  1  0
  4 51  1  0
  4 52  1  0
  2  1  1  0
 26 87  1  0
 26 88  1  0
 28 89  1  0
 30 90  1  6
 31 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 34 99  1  0
 36100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 44110  1  0
 44111  1  0
 45 46  1  0
 50112  1  0
M  END


  Mrv1652309102207012D          

 48 47  0  0  1  0            999 V2000
    5.4079    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6175    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885    4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8916    5.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357    5.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594    6.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035    7.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271    7.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948    9.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389    9.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626   10.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594   10.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562    2.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648    0.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207   -0.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3971   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239   -0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8916   -2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712   -2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6067   -3.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7626   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5421   -4.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389   -5.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4657    1.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058    2.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5153    1.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 24 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(CC(O)=NCCCCCNC(N)=N)N(CC(O)=N[C@@H](CC(C)C)C(O)=NCCCCNC(N)=N)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H64N10O6S/c1-4-5-6-7-8-9-11-16-25(22-27(42)36-17-12-10-13-19-38-30(32)33)41(48(45,46)47)23-28(43)40-26(21-24(2)3)29(44)37-18-14-15-20-39-31(34)35/h24-26H,4-23H2,1-3H3,(H,36,42)(H,37,44)(H,40,43)(H4,32,33,38)(H4,34,35,39)(H,45,46,47)/t25?,26-/m0/s1

> <INCHI_KEY>
NOKXOHMTOLEXBZ-AMVUTOCUSA-N

> <FORMULA>
C31H64N10O6S

> <MOLECULAR_WEIGHT>
704.98

> <EXACT_MASS>
704.473100995

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.37893102837168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[({[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)(sulfo)amino]-N-(5-carbamimidamidopentyl)dodecanimidic acid

> <JCHEM_LOGP>
-1.7778162565078013

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.45261875142102

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9995401753514255

> <JCHEM_PKA_STRONGEST_BASIC>
12.45504246467104

> <JCHEM_POLAR_SURFACE_AREA>
279.18

> <JCHEM_REFRACTIVITY>
210.04170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[({[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)(sulfo)amino]-N-(5-carbamimidamidopentyl)dodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.095   4.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.714   5.009   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.169   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.333   5.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.789   5.009   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.953   6.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.408   5.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.572   6.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.027   6.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.191   7.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.900   8.538   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.445   9.042   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      24.064   9.546   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      23.773  11.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.938  12.066   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.646  13.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.811  14.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.520  16.099   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      26.684  17.107   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.393  18.619   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      27.557  19.628   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      24.938  19.124   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      22.318   4.505   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      21.154   3.497   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.445   1.985   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.900   1.481   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      20.281   0.977   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      20.572  -0.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.408  -1.544   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.699  -3.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.154  -3.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.535  -4.064   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.027  -1.040   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      23.191  -0.032   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      22.318  -2.552   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      23.773  -3.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.064  -4.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.520  -5.072   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.811  -6.585   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      27.266  -7.089   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      27.557  -8.601   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      29.012  -9.105   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      26.393  -9.609   0.000  0.00  0.00           N+0
HETATM   45  S   UNK     0      23.773   4.001   0.000  0.00  0.00           S+0
HETATM   46  O   UNK     0      23.269   2.546   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.277   5.456   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      25.229   3.497   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   10   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   24   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₆₄N₁₀O₆S

Average Mass

704.9800 Da

Monoisotopic Mass

704.47310 Da

IUPAC Name

3-[({[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)(sulfo)amino]-N-(5-carbamimidamidopentyl)dodecanimidic acid

Traditional Name

3-[({[(1S)-1-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)(sulfo)amino]-N-(5-carbamimidamidopentyl)dodecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(CC(O)=NCCCCCNC(N)=N)N(CC(O)=N[C@@H](CC(C)C)C(O)=NCCCCNC(N)=N)S(O)(=O)=O

InChI Identifier

InChI=1S/C31H64N10O6S/c1-4-5-6-7-8-9-11-16-25(22-27(42)36-17-12-10-13-19-38-30(32)33)41(48(45,46)47)23-28(43)40-26(21-24(2)3)29(44)37-18-14-15-20-39-31(34)35/h24-26H,4-23H2,1-3H3,(H,36,42)(H,37,44)(H,40,43)(H4,32,33,38)(H4,34,35,39)(H,45,46,47)/t25?,26-/m0/s1

InChI Key

NOKXOHMTOLEXBZ-AMVUTOCUSA-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 peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Peptoid-peptide hybrids

Direct Parent

Peptoid-peptide hybrids

Alternative Parents

Substituents

Peptoid/peptide hybrid
Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Sulfuric acid monoamide
Organic sulfuric acid or derivatives
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1.8	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	279.18 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	210.04 m³·mol⁻¹	ChemAxon
Polarizability	79.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8875278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid (NP0295814)

MOL for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

3D MOL for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

3D SDF for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

3D-SDF for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

PDB for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

3D PDB for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

SMILES for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

INCHI for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

Structure for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)

3D Structure for NP0295814 (3-[({[(1s)-1-[(4-carbamimidamidobutyl)-c-hydroxycarbonimidoyl]-3-methylbutyl]-c-hydroxycarbonimidoyl}methyl)(sulfo)amino]-n-(5-carbamimidamidopentyl)dodecanimidic acid)