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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:50:22 UTC

Update Date

2021-09-26 23:01:03 UTC

HMDB ID

HMDB0249910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide

Description

N-[(6-imino-2-methyl-1,6-dihydropyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)-1,2-dihydropyridin-1-yl]ethanimidic acid belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. Based on a literature review very few articles have been published on N-[(6-imino-2-methyl-1,6-dihydropyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)-1,2-dihydropyridin-1-yl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(6-amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2h-pyridin-1-yl)-acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108502D          

 32 34  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  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
    0.7145   -6.1875    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   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
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END

HMDB0249910
     RDKit          3D
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulf...
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.1267   -0.4003   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.0210   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -0.1175    0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.2617    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    0.1086    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.8027    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    0.9496    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.5617    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    0.6938   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.2469   -0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.5612   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.5856    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.1872    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.6062   -0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.0540   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.1676   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.4623   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -0.5698   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0462   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.1233    0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.7870    0.7218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5538   -2.9628    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -0.6441    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -1.2488   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.9646    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257   -1.9321    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548   -1.7053    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.4668    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9428    0.5305    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.2644    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.4325    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -0.8488    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    0.4121   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547   -0.4586   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -1.3571   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    0.8629    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -0.7564    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    1.1156    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.3862    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -0.3046   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.3008   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    2.2009   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.9972    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    2.2980    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.7426   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.8659   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    2.7570   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.8271   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.0556   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -3.0816    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -0.2629   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.9583   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -2.8978   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -2.4761    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8819   -0.3070    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    1.4655    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891    1.0402    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
  8  2  1  0
 31 14  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END


  Mrv1652309112108502D          

 32 34  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  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
    0.7145   -6.1875    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   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
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249910

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C(=O)N1CC(=O)NCC1=C(C)N=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)

> <INCHI_KEY>
IAUCJCVFWZNVBL-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O4S

> <MOLECULAR_WEIGHT>
455.53

> <EXACT_MASS>
455.162725479

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28001353194899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(6-amino-2-methylpyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)-1,2-dihydropyridin-1-yl]acetamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-0.054583203222302486

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.653704404583006

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.248671816989562

> <JCHEM_PKA_STRONGEST_BASIC>
7.311762009606978

> <JCHEM_POLAR_SURFACE_AREA>
134.49

> <JCHEM_REFRACTIVITY>
125.0318

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6-amino-2-methylpyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)pyridin-1-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249910
     RDKit          3D
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulf...
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.1267   -0.4003   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.0210   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -0.1175    0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.2617    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    0.1086    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.8027    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    0.9496    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.5617    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    0.6938   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.2469   -0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.5612   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.5856    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.1872    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.6062   -0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.0540   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.1676   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.4623   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -0.5698   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0462   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.1233    0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.7870    0.7218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5538   -2.9628    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -0.6441    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -1.2488   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.9646    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257   -1.9321    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548   -1.7053    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.4668    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9428    0.5305    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.2644    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.4325    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -0.8488    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    0.4121   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547   -0.4586   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -1.3571   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    0.8629    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -0.7564    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    1.1156    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.3862    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -0.3046   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.3008   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    2.2009   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.9972    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    2.2980    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.7426   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.8659   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    2.7570   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.8271   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.0556   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -3.0816    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -0.2629   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.9583   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -2.8978   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -2.4761    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8819   -0.3070    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    1.4655    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891    1.0402    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
  8  2  1  0
 31 14  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.670  -6.930   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   23  S   UNK     0      -1.334 -10.010   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -2.104  -8.676   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.564 -11.344   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   15                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0249910
HETATM    1  C1  UNL     1       7.127  -0.400  -1.464  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.668   0.021  -0.118  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.480  -0.118   0.948  1.00  0.00           N  
HETATM    4  C3  UNL     1       7.089   0.262   2.175  1.00  0.00           C  
HETATM    5  N2  UNL     1       7.964   0.109   3.278  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.843   0.803   2.373  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.994   0.950   1.266  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.397   0.562   0.022  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.577   0.694  -1.202  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.279   1.247  -0.900  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.324   0.561  -0.118  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.545  -0.586   0.341  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.022   1.187   0.193  1.00  0.00           C  
HETATM   14  N4  UNL     1      -0.027   0.606  -0.575  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.382   1.054  -1.778  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.353   2.168  -2.416  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.467   0.462  -2.441  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.147  -0.570  -1.838  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.789  -1.046  -0.590  1.00  0.00           C  
HETATM   20  N5  UNL     1      -2.478  -2.123   0.037  1.00  0.00           N  
HETATM   21  S1  UNL     1      -4.045  -1.787   0.722  1.00  0.00           S  
HETATM   22  O2  UNL     1      -4.554  -2.963   1.489  1.00  0.00           O  
HETATM   23  O3  UNL     1      -3.856  -0.644   1.696  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.137  -1.249  -0.531  1.00  0.00           C  
HETATM   25  C16 UNL     1      -6.454  -0.965   0.105  1.00  0.00           C  
HETATM   26  C17 UNL     1      -7.426  -1.932   0.157  1.00  0.00           C  
HETATM   27  C18 UNL     1      -8.655  -1.705   0.752  1.00  0.00           C  
HETATM   28  C19 UNL     1      -8.912  -0.467   1.313  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.943   0.530   1.274  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.735   0.264   0.673  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.725  -0.433   0.008  1.00  0.00           C  
HETATM   32  O4  UNL     1      -0.375  -0.849   1.151  1.00  0.00           O  
HETATM   33  H1  UNL     1       6.929   0.412  -2.202  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.255  -0.459  -1.431  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.682  -1.357  -1.759  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.638   0.863   3.498  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.918  -0.756   3.851  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.485   1.116   3.343  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.022   1.386   1.390  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.417  -0.305  -1.685  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.104   1.301  -1.973  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.058   2.201  -1.286  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.783   0.997   1.298  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.076   2.298   0.157  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.150   1.743  -3.063  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.832   2.866  -1.712  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.337   2.757  -3.092  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.740   0.827  -3.408  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.995  -1.056  -2.322  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.117  -3.082   0.114  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.777  -0.263  -0.914  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.239  -1.958  -1.375  1.00  0.00           H  
HETATM   53  H21 UNL     1      -7.215  -2.898  -0.285  1.00  0.00           H  
HETATM   54  H22 UNL     1      -9.413  -2.476   0.783  1.00  0.00           H  
HETATM   55  H23 UNL     1      -9.882  -0.307   1.778  1.00  0.00           H  
HETATM   56  H24 UNL     1      -8.202   1.465   1.727  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.989   1.040   0.646  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   36   37
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9
CONECT    9   10   40   41
CONECT   10   11   42
CONECT   11   12   12   13
CONECT   13   14   43   44
CONECT   14   15   31
CONECT   15   16   17   17
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   31
CONECT   20   21   50
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   25   51   52
CONECT   25   26   26   30
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   57
CONECT   31   32   32
END

HMDB0249910
     RDKit          3D
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulf...
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.1267   -0.4003   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.0210   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805   -0.1175    0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.2617    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    0.1086    3.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.8027    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    0.9496    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.5617    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    0.6938   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.2469   -0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.5612   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.5856    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    1.1872    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.6062   -0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    1.0540   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.1676   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.4623   -2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -0.5698   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0462   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.1233    0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.7870    0.7218 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5538   -2.9628    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -0.6441    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -1.2488   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.9646    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257   -1.9321    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548   -1.7053    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9116   -0.4668    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9428    0.5305    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.2644    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.4325    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -0.8488    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    0.4121   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547   -0.4586   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -1.3571   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    0.8629    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -0.7564    3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    1.1156    3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    1.3862    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -0.3046   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    1.3008   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    2.2009   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.9972    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    2.2980    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.7426   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.8659   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    2.7570   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.8271   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.0556   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -3.0816    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -0.2629   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.9583   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -2.8978   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4126   -2.4761    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8819   -0.3070    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    1.4655    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891    1.0402    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
  8  2  1  0
 31 14  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(6-Imino-2-methyl-1,6-dihydropyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)-1,2-dihydropyridin-1-yl]ethanimidate	Generator
N-[(6-Imino-2-methyl-1,6-dihydropyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulphonamido)-1,2-dihydropyridin-1-yl]ethanimidate	Generator
N-[(6-Imino-2-methyl-1,6-dihydropyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulphonamido)-1,2-dihydropyridin-1-yl]ethanimidic acid	Generator
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulphonylamino-2H-pyridin-1-yl)-acetamide	Generator

Chemical Formula

C₂₂H₂₅N₅O₄S

Average Molecular Weight

455.53

Monoisotopic Molecular Weight

455.162725479

IUPAC Name

N-[(6-amino-2-methylpyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)-1,2-dihydropyridin-1-yl]acetamide

Traditional Name

N-[(6-amino-2-methylpyridin-3-yl)methyl]-2-[6-methyl-2-oxo-3-(phenylmethanesulfonamido)pyridin-1-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C(=O)N1CC(=O)NCC1=C(C)N=C(N)C=C1

InChI Identifier

InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)

InChI Key

IAUCJCVFWZNVBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Pyridinones

Alternative Parents

Substituents

Aminopyridine
Dihydropyridine
Methylpyridine
Pyridinone
Monocyclic benzene moiety
Imidolactam
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Amine
Carbonyl group
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	-0.055	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.03 m³·mol⁻¹	ChemAxon
Polarizability	46.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.124	30932474
DeepCCS	[M-H]-	200.729	30932474
DeepCCS	[M-2H]-	233.693	30932474
DeepCCS	[M+Na]+	209.037	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide	CC1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C(=O)N1CC(=O)NCC1=C(C)N=C(N)C=C1	5998.2	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide	CC1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C(=O)N1CC(=O)NCC1=C(C)N=C(N)C=C1	3995.3	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide	CC1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C(=O)N1CC(=O)NCC1=C(C)N=C(N)C=C1	4258.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #1	CC1=NC(N[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	4181.3	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #1	CC1=NC(N[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	3771.1	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #1	CC1=NC(N[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	5672.1	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #2	CC1=NC(N)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	3945.7	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #2	CC1=NC(N)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	3856.1	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #2	CC1=NC(N)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	5801.7	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #3	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	4010.8	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #3	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3930.7	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TMS,isomer #3	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	5982.5	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	3982.8	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	3796.6	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	5326.3	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	4039.5	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3855.9	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #2	CC1=NC(N[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	5405.3	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #3	CC1=NC(N[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4002.4	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #3	CC1=NC(N[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	3822.8	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #3	CC1=NC(N[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	5229.7	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #4	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3779.2	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #4	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3977.6	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TMS,isomer #4	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	5550.2	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3860.7	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3878.8	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	5058.0	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #2	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	3891.9	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #2	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	3918.2	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #2	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4936.2	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #3	CC1=NC(N[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3898.4	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #3	CC1=NC(N[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3943.6	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TMS,isomer #3	CC1=NC(N[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	5021.6	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	3845.8	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	4025.3	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,4TMS,isomer #1	CC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C	4733.5	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #1	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	4407.1	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #1	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	3987.3	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #1	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	5646.9	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #2	CC1=NC(N)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4234.6	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #2	CC1=NC(N)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4068.6	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #2	CC1=NC(N)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	5725.1	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #3	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4294.0	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #3	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4114.7	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,1TBDMS,isomer #3	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	5932.6	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	4452.6	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	4232.6	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O	5288.2	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4492.1	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4264.0	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #2	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	5401.4	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #3	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4449.0	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #3	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4292.4	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #3	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	5227.6	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #4	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4301.6	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #4	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4391.7	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,2TBDMS,isomer #4	CC1=NC(N)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	5480.2	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4514.3	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4499.5	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #1	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	5096.3	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #2	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4548.3	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #2	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4594.0	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #2	CC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1CNC(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O	4970.9	Standard polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #3	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4548.6	Semi standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #3	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4617.0	Standard non polar	33892256
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide,3TBDMS,isomer #3	CC1=NC(N[Si](C)(C)C(C)(C)C)=CC=C1CN(C(=O)CN1C(C)=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	5101.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9301000000-e2d650ef21522082ec3f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide 10V, Positive-QTOF	splash10-0a4i-1702900000-e61ca0524450fe584e1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide 20V, Positive-QTOF	splash10-05i9-1900100000-847d9b167553daa76ea7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide 40V, Positive-QTOF	splash10-0096-8900000000-2dc6e0494bce35831077	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide 10V, Negative-QTOF	splash10-0udi-0022900000-bdfc97518d7643824bd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide 20V, Negative-QTOF	splash10-0006-8795800000-650744085e893b515af0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide 40V, Negative-QTOF	splash10-0ac3-5972200000-1827d66214f30e1d3e27	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8087517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9911866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide (HMDB0249910)

MOL for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

3D MOL for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

3D SDF for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

3D-SDF for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

PDB for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

3D PDB for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

SMILES for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

INCHI for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

Structure for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

3D Structure for HMDB0249910 (N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra