NP-MRD: Showing NP-Card for (3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid (NP0201181)

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Record Information

Version

2.0

Created at

2022-09-04 20:10:44 UTC

Updated at

2022-09-04 20:10:44 UTC

NP-MRD ID

NP0201181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid

Description

Sch 382582 belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on Sch 382582.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222102D          

 31 31  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 70 70  0  0  0  0  0  0  0  0999 V2000
    5.5899    4.5392   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    3.1012   -2.4977 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    2.0945   -2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.5180   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.6766   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    1.1500   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -0.7478   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0697   -1.3826    0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -1.9549    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -2.1942    1.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.4780   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2603   -3.9999   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -4.6121    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -4.1927    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -3.2090   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -2.1516   -0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.8374   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    0.0567    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -0.5180    0.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3650    0.8570    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    1.9896   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    3.3395    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    3.5044    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    4.3961   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -0.8140   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167   -0.4876   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    0.7226   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -1.4564   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -0.8352    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.0101    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -2.2827    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    5.4132   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    4.8465   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    4.3680   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.3052   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.7700   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.4146   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    1.0718   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.2262   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -1.9961    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -2.1025   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -4.3456   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -4.3455   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -4.4059    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -5.7201    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -5.0643    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -3.7310    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -3.6032   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -1.2294    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.9117    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.9059    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    2.0050   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    1.9585   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    3.5023    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    2.8002    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    3.4761   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    4.5251    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    4.5705   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.0434   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    5.3108   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -1.8930   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.2254   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -2.1549   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -0.5551    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.3596    2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.5936    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.8369    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -2.7343    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -2.8727    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -2.3979    2.6703 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  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
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 16 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  6
 10 40  1  0
 11 41  1  6
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
M  END


  Mrv1652309042222102D          

 31 31  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCC(=O)C(N=C(O)[C@H]1CCCNN1C(=O)[C@@H](CCC(C)C)CC(O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H39N3O5S/c1-14(2)8-9-16(13-19(27)28)22(30)25-17(7-6-11-23-25)21(29)24-20(15(3)4)18(26)10-12-31-5/h14-17,20,23H,6-13H2,1-5H3,(H,24,29)(H,27,28)/t16-,17+,20?/m0/s1

> <INCHI_KEY>
ZCZWTLHIYPQBNJ-QJNHQHDKSA-N

> <FORMULA>
C22H39N3O5S

> <MOLECULAR_WEIGHT>
457.63

> <EXACT_MASS>
457.261042542

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01212064092124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-6-methyl-3-[(6R)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-C-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid

> <JCHEM_LOGP>
2.739911368158365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.367908858649451

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82178494607641

> <JCHEM_PKA_STRONGEST_BASIC>
4.99644379671125

> <JCHEM_POLAR_SURFACE_AREA>
119.30000000000001

> <JCHEM_REFRACTIVITY>
132.81149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6-methyl-3-[(6R)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-C-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.667  -6.160   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₉N₃O₅S

Average Mass

457.6300 Da

Monoisotopic Mass

457.26104 Da

IUPAC Name

(3S)-6-methyl-3-[(6R)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-C-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid

Traditional Name

(3S)-6-methyl-3-[(6R)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-C-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(=O)C(N=C(O)[C@H]1CCCNN1C(=O)[C@@H](CCC(C)C)CC(O)=O)C(C)C

InChI Identifier

InChI=1S/C22H39N3O5S/c1-14(2)8-9-16(13-19(27)28)22(30)25-17(7-6-11-23-25)21(29)24-20(15(3)4)18(26)10-12-31-5/h14-17,20,23H,6-13H2,1-5H3,(H,24,29)(H,27,28)/t16-,17+,20?/m0/s1

InChI Key

ZCZWTLHIYPQBNJ-QJNHQHDKSA-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Heterocyclic fatty acid
Branched fatty acid
1,2-diazinane
Ketone
Carboxylic acid hydrazide
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.74	ChemAxon
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	132.81 m³·mol⁻¹	ChemAxon
Polarizability	50.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78441267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid (NP0201181)

MOL for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

3D MOL for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

3D SDF for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

3D-SDF for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

PDB for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

3D PDB for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

SMILES for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

INCHI for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

Structure for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)

3D Structure for NP0201181 ((3s)-6-methyl-3-[(6r)-6-{[2-methyl-6-(methylsulfanyl)-4-oxohexan-3-yl]-c-hydroxycarbonimidoyl}-1,2-diazinane-1-carbonyl]heptanoic acid)