NP-MRD: Showing NP-Card for 6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid (NP0256383)

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Record Information

Version

1.0

Created at

2022-09-07 21:11:27 UTC

Updated at

2022-09-07 21:11:28 UTC

NP-MRD ID

NP0256383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid

Description

SCHEMBL15905754 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid is found in Streptomyces celluloflavus. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on SCHEMBL15905754 (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223112D          

 29 28  0  0  0  0            999 V2000
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
    4.5512    2.0319    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.8943    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.8683   -0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5808   -0.4680    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -0.7731   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -2.0866   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -3.2444   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -3.3125   -1.8470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.1112    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.1755    2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    1.2643    0.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    1.2688   -0.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7892    2.5896   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    3.7631   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    5.0143   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    6.2663   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    6.3266    0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    0.2228   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    0.0901   -1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.4924    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -1.5432    0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6088   -0.9551    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637   -1.8970    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019   -2.3877   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -3.3386   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -4.4712    0.6639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.6245    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -3.9443    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -2.4469    1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    1.9698    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    1.2274    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    3.0443    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.8084   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.7695   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.3058    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.5813    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    0.0306   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.7688   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.0333    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -2.2985   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -3.1841    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -4.2108   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -3.6300   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -4.0011   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    1.9443    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.1088   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.6773   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    2.7299   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    3.7180   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    3.7303    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    4.9443   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    4.9939   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    6.3015   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    7.1245   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    7.3218    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    5.7403    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    0.5031   -2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -1.8120   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -0.5284    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -0.0749    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.7699    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -1.3721    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -2.9240   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892   -1.5280   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -3.7378   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2045   -2.8258    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042   -5.2876    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359   -4.7344    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -4.2310    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -3.9822    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -4.7681    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 12 46  1  6
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 21 58  1  6
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
M  END


  Mrv1652309072223112D          

 29 28  0  0  0  0            999 V2000
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H42N6O3/c1-15(27)16(9-3-6-12-21)25-20(29)18(11-5-8-14-23)26-19(28)17(24-2)10-4-7-13-22/h16-18,24H,3-14,21-23H2,1-2H3,(H,25,29)(H,26,28)

> <INCHI_KEY>
CXLGOTMYQXBGGZ-UHFFFAOYSA-N

> <FORMULA>
C20H42N6O3

> <MOLECULAR_WEIGHT>
414.595

> <EXACT_MASS>
414.331839236

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.631237468480265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-N-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid

> <JCHEM_LOGP>
-4.5582269262851165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
4.531615066254087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5933359881553493

> <JCHEM_PKA_STRONGEST_BASIC>
10.569202503753854

> <JCHEM_POLAR_SURFACE_AREA>
172.34

> <JCHEM_REFRACTIVITY>
116.39779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850 -14.670   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.620 -13.337   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770 -14.670   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.310 -14.670   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.850  -9.336   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.160 -10.669   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.240  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.780  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.090  -6.668   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.620  -8.002   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.930  -6.668   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₂N₆O₃

Average Mass

414.5950 Da

Monoisotopic Mass

414.33184 Da

IUPAC Name

6-amino-N-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid

Traditional Name

6-amino-N-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-C-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid

CAS Registry Number

Not Available

SMILES

CNC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(C)=O

InChI Identifier

InChI=1S/C20H42N6O3/c1-15(27)16(9-3-6-12-21)25-20(29)18(11-5-8-14-23)26-19(28)17(24-2)10-4-7-13-22/h16-18,24H,3-14,21-23H2,1-2H3,(H,25,29)(H,26,28)

InChI Key

CXLGOTMYQXBGGZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces celluloflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organopnictogen compound
Primary amine
Organic oxygen 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	-4.6	ChemAxon
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	10.57	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.34 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	116.4 m³·mol⁻¹	ChemAxon
Polarizability	48.63 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76019898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freebody J: "The Root of All Evil is Inactivity": The Response of French Psychiatrists to New Approaches to Patient Work and Occupation, 1918-1939. 2021. [PubMed:36099392 ]
Authors unspecified: Childhood Pulmonary Inflammatory Myofibroblastic Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:35412727 ]
Authors unspecified: Childhood Adrenocortical Carcinoma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31661213 ]
Authors unspecified: Childhood Breast Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593386 ]
Authors unspecified: Cognitive Impairment in Adults with Non-Central Nervous System Cancers (PDQ(R)): Patient Version. 2002. [PubMed:29589881 ]
LOTUS database [Link]

Showing NP-Card for 6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid (NP0256383)

MOL for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

3D MOL for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

3D SDF for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

3D-SDF for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

PDB for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

3D PDB for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

SMILES for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

INCHI for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

Structure for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)

3D Structure for NP0256383 (6-amino-n-{5-amino-1-[(7-amino-2-oxoheptan-3-yl)-c-hydroxycarbonimidoyl]pentyl}-2-(methylamino)hexanimidic acid)