Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:13:46 UTC

Update Date

2021-09-26 23:06:03 UTC

HMDB ID

HMDB0253058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

Description

(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-6-acetamido-2-(2-((s)-2-acetamido-4-methylpentanamido)acetamido)-n-(4-methyl-2-oxo-2h-chromen-7-yl)hexanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 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


  Mrv1652309112113142D          

 40 41  0  0  0  0            999 V2000
    5.0013    5.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    4.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    4.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    3.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520    1.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423    0.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1828    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -2.0171    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END

HMDB0253058
     RDKit          3D
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-met...
 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.1423    8.2717   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    6.8295   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    6.2926   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    6.0705    0.9969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    4.8074    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    3.7990    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    2.5073    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    1.8525   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    0.6031   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.8717   -0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -0.1865    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -1.1846    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.4123    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.2457   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.3583   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.4290    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.2736   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.2349   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -2.3604   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536   -2.8217   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -2.1314    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    0.4096   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.4637    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    1.0768    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    2.4896    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -0.4234    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -0.2504    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.7450   -0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -2.5987   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -3.8771   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -4.6212    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -3.9154    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   -4.5711    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685   -6.0304    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -3.8595    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962   -2.4777    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7057   -1.7853    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882   -1.8964    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -2.4506    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.8841   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    8.8289   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    8.5861   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    8.4992    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    6.5776    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    4.8492    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    4.4961    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    4.2237   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    3.6249    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    2.6272    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.8737    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.5674   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    1.6421   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2346   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.7756   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.5865    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9033   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.8839   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.8625   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -1.3390   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.4186   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -3.2586   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -2.1098   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -3.6546   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820   -3.4517    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.4141    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -1.9726    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702   -3.0989    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -0.0437   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.5286    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    1.1814    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -0.0519    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -2.0681   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -4.4706   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -5.7000    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -6.0880   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -6.3584   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -6.6912    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274   -4.3542    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.7630   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 29  1  0
 39 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 40 79  1  0
M  END


  Mrv1652309112113142D          

 40 41  0  0  0  0            999 V2000
    5.0013    5.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    4.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    4.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    3.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    2.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -1.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520    1.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423    0.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7524    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1828    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -2.0171    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253058

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(C)=O)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N5O7/c1-16(2)12-23(31-19(5)35)27(38)30-15-25(36)33-22(8-6-7-11-29-18(4)34)28(39)32-20-9-10-21-17(3)13-26(37)40-24(21)14-20/h9-10,13-14,16,22-23H,6-8,11-12,15H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)(H,32,39)(H,33,36)

> <INCHI_KEY>
YLJRILGAXBHXDZ-UHFFFAOYSA-N

> <FORMULA>
C28H39N5O7

> <MOLECULAR_WEIGHT>
557.648

> <EXACT_MASS>
557.284948616

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38118894315397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-acetamido-2-[2-(2-acetamido-4-methylpentanamido)acetamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
0.08319942433333224

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.641444507656438

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.962669751708708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.256207329243785

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
148.5215

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetamido-2-[2-(2-acetamido-4-methylpentanamido)acetamido]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253058
     RDKit          3D
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-met...
 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.1423    8.2717   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    6.8295   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    6.2926   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    6.0705    0.9969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    4.8074    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    3.7990    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    2.5073    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    1.8525   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    0.6031   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.8717   -0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -0.1865    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -1.1846    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.4123    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.2457   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.3583   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.4290    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.2736   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.2349   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -2.3604   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536   -2.8217   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -2.1314    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    0.4096   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.4637    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    1.0768    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    2.4896    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -0.4234    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -0.2504    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.7450   -0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -2.5987   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -3.8771   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -4.6212    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -3.9154    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   -4.5711    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685   -6.0304    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -3.8595    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962   -2.4777    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7057   -1.7853    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882   -1.8964    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -2.4506    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.8841   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    8.8289   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    8.5861   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    8.4992    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    6.5776    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    4.8492    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    4.4961    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    4.2237   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    3.6249    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    2.6272    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.8737    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.5674   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    1.6421   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2346   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.7756   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.5865    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9033   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.8839   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.8625   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -1.3390   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.4186   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -3.2586   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -2.1098   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -3.6546   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820   -3.4517    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.4141    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -1.9726    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702   -3.0989    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -0.0437   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.5286    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    1.1814    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -0.0519    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -2.0681   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -4.4706   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -5.7000    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -6.0880   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -6.3584   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -6.6912    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274   -4.3542    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.7630   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 29  1  0
 39 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 40 79  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       9.336   9.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.832   8.458   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.319   8.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.815   6.712   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.303   6.421   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.824   5.548   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336   5.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.840   7.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.352   7.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.360   6.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.856   4.966   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.344   4.675   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.864   3.802   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.377   4.093   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.881   5.548   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.385   2.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.881   1.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.368   1.182   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.864  -0.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.352  -0.564   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.848  -2.019   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.328  -1.146   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.832  -3.765   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.897   3.220   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.905   2.055   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.401   0.600   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.417   2.347   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      20.426   1.182   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      21.938   1.473   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.442   2.929   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      22.946   0.309   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.458   0.600   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.962   2.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.954   3.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.475   2.347   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      22.442  -1.146   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      23.450  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.962  -2.019   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.946  -3.765   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0253058
HETATM    1  C1  UNL     1      -3.142   8.272  -0.171  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.115   6.829  -0.194  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.069   6.293  -1.439  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.132   6.071   0.997  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.580   4.807   1.211  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.914   3.799   0.218  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.128   2.507   0.487  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.952   1.852  -0.836  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.098   0.603  -0.695  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.194   0.872  -0.232  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.852  -0.187   0.388  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.151  -1.185   0.903  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.226  -0.412   0.334  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.123   0.246  -0.505  1.00  0.00           N  
HETATM   15  C10 UNL     1       4.526   0.358  -0.018  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.842   0.429   1.097  1.00  0.00           O  
HETATM   17  C11 UNL     1       5.552   0.274  -1.298  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.298  -1.235  -1.569  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.700  -2.360  -0.709  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.154  -2.822  -0.759  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.540  -2.131   0.846  1.00  0.00           C  
HETATM   22  N4  UNL     1       6.777   0.410  -0.641  1.00  0.00           N  
HETATM   23  C16 UNL     1       6.894   1.464   0.457  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.954   1.077   1.455  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.272   2.490   0.632  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.854  -0.423   0.074  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.349  -0.250   1.152  1.00  0.00           O  
HETATM   28  N5  UNL     1      -1.989  -1.745  -0.632  1.00  0.00           N  
HETATM   29  C19 UNL     1      -3.011  -2.599  -0.149  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.084  -3.877  -0.072  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.268  -4.621   0.072  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.453  -3.915   0.192  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.584  -4.571   0.353  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.668  -6.030   0.047  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.796  -3.860   0.534  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.696  -2.478   0.509  1.00  0.00           C  
HETATM   37  O6  UNL     1      -8.706  -1.785   0.693  1.00  0.00           O  
HETATM   38  O7  UNL     1      -6.588  -1.896   0.309  1.00  0.00           O  
HETATM   39  C27 UNL     1      -5.390  -2.451   0.139  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.210  -1.884  -0.051  1.00  0.00           C  
HETATM   41  H1  UNL     1      -4.000   8.829  -0.073  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.525   8.586  -1.082  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.388   8.499   0.703  1.00  0.00           H  
HETATM   44  H4  UNL     1      -3.620   6.578   1.763  1.00  0.00           H  
HETATM   45  H5  UNL     1      -1.410   4.849   1.261  1.00  0.00           H  
HETATM   46  H6  UNL     1      -2.748   4.496   2.300  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.725   4.224  -0.777  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.035   3.625   0.312  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.237   2.627   1.068  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.908   1.874   1.025  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.288   2.567  -1.447  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.875   1.642  -1.328  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.988   0.235  -1.764  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.703   1.776  -0.348  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.524  -1.587   0.371  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.885  -0.903  -1.095  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.021   0.884  -1.303  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.080   0.863  -1.939  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.280  -1.339  -1.945  1.00  0.00           H  
HETATM   60  H20 UNL     1       5.972  -1.419  -2.504  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.074  -3.259  -0.841  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.880  -2.110  -1.025  1.00  0.00           H  
HETATM   63  H23 UNL     1       7.150  -3.655  -1.602  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.382  -3.452   0.116  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.345  -1.414   1.136  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.530  -1.973   1.163  1.00  0.00           H  
HETATM   67  H27 UNL     1       5.870  -3.099   1.326  1.00  0.00           H  
HETATM   68  H28 UNL     1       7.590  -0.044  -0.894  1.00  0.00           H  
HETATM   69  H29 UNL     1       8.844   1.529   1.582  1.00  0.00           H  
HETATM   70  H30 UNL     1       7.292   1.181   2.432  1.00  0.00           H  
HETATM   71  H31 UNL     1       8.042  -0.052   1.568  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.325  -2.068  -1.351  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.158  -4.471  -0.075  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.327  -5.700   0.161  1.00  0.00           H  
HETATM   75  H35 UNL     1      -7.457  -6.088  -0.790  1.00  0.00           H  
HETATM   76  H36 UNL     1      -5.785  -6.358  -0.558  1.00  0.00           H  
HETATM   77  H37 UNL     1      -6.987  -6.691   0.808  1.00  0.00           H  
HETATM   78  H38 UNL     1      -8.727  -4.354   0.764  1.00  0.00           H  
HETATM   79  H39 UNL     1      -4.231  -0.763  -0.246  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   26   53
CONECT   10   11   54
CONECT   11   12   12   13
CONECT   13   14   55   56
CONECT   14   15   57
CONECT   15   16   16   17
CONECT   17   18   22   58
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62   63   64
CONECT   21   65   66   67
CONECT   22   23   68
CONECT   23   24   25   25
CONECT   24   69   70   71
CONECT   26   27   27   28
CONECT   28   29   72
CONECT   29   30   30   40
CONECT   30   31   73
CONECT   31   32   32   74
CONECT   32   33   39
CONECT   33   34   35   35
CONECT   34   75   76   77
CONECT   35   36   78
CONECT   36   37   37   38
CONECT   38   39
CONECT   39   40   40
CONECT   40   79
END

HMDB0253058
     RDKit          3D
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-met...
 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.1423    8.2717   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    6.8295   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    6.2926   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    6.0705    0.9969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    4.8074    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    3.7990    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    2.5073    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    1.8525   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    0.6031   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.8717   -0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -0.1865    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -1.1846    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.4123    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.2457   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.3583   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.4290    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.2736   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -1.2349   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -2.3604   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536   -2.8217   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -2.1314    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    0.4096   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.4637    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    1.0768    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    2.4896    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -0.4234    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -0.2504    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.7450   -0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -2.5987   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -3.8771   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -4.6212    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -3.9154    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   -4.5711    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685   -6.0304    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -3.8595    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962   -2.4777    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7057   -1.7853    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882   -1.8964    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -2.4506    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.8841   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    8.8289   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    8.5861   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    8.4992    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    6.5776    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    4.8492    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    4.4961    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    4.2237   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    3.6249    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    2.6272    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.8737    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.5674   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    1.6421   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2346   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.7756   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.5865    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9033   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.8839   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.8625   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -1.3390   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -1.4186   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -3.2586   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -2.1098   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -3.6546   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820   -3.4517    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.4141    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -1.9726    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702   -3.0989    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904   -0.0437   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.5286    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    1.1814    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -0.0519    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -2.0681   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -4.4706   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -5.7000    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575   -6.0880   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -6.3584   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -6.6912    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274   -4.3542    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.7630   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 29  1  0
 39 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 28 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 40 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉N₅O₇

Average Molecular Weight

557.648

Monoisotopic Molecular Weight

557.284948616

IUPAC Name

6-acetamido-2-[2-(2-acetamido-4-methylpentanamido)acetamido]-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide

Traditional Name

6-acetamido-2-[2-(2-acetamido-4-methylpentanamido)acetamido]-N-(4-methyl-2-oxochromen-7-yl)hexanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(C)=O)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2

InChI Identifier

InChI=1S/C28H39N5O7/c1-16(2)12-23(31-19(5)35)27(38)30-15-25(36)33-22(8-6-7-11-29-18(4)34)28(39)32-20-9-10-21-17(3)13-26(37)40-24(21)14-20/h9-10,13-14,16,22-23H,6-8,11-12,15H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)(H,32,39)(H,33,36)

InChI Key

YLJRILGAXBHXDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Coumarin
1-benzopyran
Benzopyran
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-arylamide
Pyranone
Fatty acyl
Benzenoid
Pyran
N-acyl-amine
Fatty amide
Heteroaromatic compound
Acetamide
Secondary carboxylic acid amide
Lactone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.77	ALOGPS
logP	0.083	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.8 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	148.52 m³·mol⁻¹	ChemAxon
Polarizability	60.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.365	30932474
DeepCCS	[M-H]-	223.969	30932474
DeepCCS	[M-2H]-	256.852	30932474
DeepCCS	[M+Na]+	232.277	30932474
AllCCS	[M+H]+	232.0	32859911
AllCCS	[M+H-H2O]+	230.8	32859911
AllCCS	[M+NH4]+	233.1	32859911
AllCCS	[M+Na]+	233.4	32859911
AllCCS	[M-H]-	221.0	32859911
AllCCS	[M+Na-2H]-	223.4	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide	CC(C)CC(NC(C)=O)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	5572.4	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide	CC(C)CC(NC(C)=O)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	3352.7	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide	CC(C)CC(NC(C)=O)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	5071.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #1	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4700.4	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #1	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4306.6	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #1	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6843.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #2	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4798.1	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #2	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4371.4	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #2	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6793.0	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #3	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C	4736.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #3	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C	4377.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #3	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C	6862.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #4	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4718.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #4	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4312.6	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #4	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6933.4	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #5	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(C)=O)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4616.0	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #5	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(C)=O)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4201.8	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TMS,isomer #5	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(C)=O)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6642.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #1	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4527.9	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #1	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4286.1	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #1	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6335.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4392.7	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4178.5	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6158.6	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #2	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4501.4	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #2	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4346.8	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #2	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	6260.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #3	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4562.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #3	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4326.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #3	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6211.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #4	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4401.0	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #4	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4183.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #4	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6078.1	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4567.4	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4333.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6288.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #6	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4545.2	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #6	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4365.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #6	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	6225.0	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #7	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4441.2	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #7	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4224.7	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #7	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6024.4	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4488.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4331.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	6348.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C	4408.0	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C	4211.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C	6097.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #1	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4372.9	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #1	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4342.6	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #1	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5863.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4274.1	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4196.5	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	5714.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #2	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4465.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #2	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4329.4	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #2	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	5818.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4300.2	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4185.8	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	5697.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4290.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	4215.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5641.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #5	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4436.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #5	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4361.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #5	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5758.2	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #6	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4325.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #6	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	4219.5	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #6	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C	5586.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #7	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4394.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #7	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4350.5	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #7	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	5827.0	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4293.3	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4213.8	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	5648.3	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4301.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	4221.5	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	5601.6	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4236.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4225.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #1	CC(=O)N(CCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5314.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #2	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4392.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #2	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4375.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #2	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5435.4	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4289.7	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	4237.3	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C	5265.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4289.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4241.3	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5215.4	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4245.9	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4228.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,4TMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5278.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #1	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4977.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #1	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4451.6	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #1	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6609.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #2	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	5063.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #2	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4512.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #2	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6568.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #3	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C	5026.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #3	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C	4507.7	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #3	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C	6610.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #4	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4979.3	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #4	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4457.1	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #4	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6712.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #5	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(C)=O)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4913.0	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #5	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(C)=O)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4356.7	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,1TBDMS,isomer #5	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(C)=O)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	6454.6	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #1	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5038.9	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #1	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4572.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #1	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	6117.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4911.4	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4460.3	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5986.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #2	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5047.4	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #2	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4621.8	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #2	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6035.0	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #3	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	5094.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #3	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	4616.3	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #3	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1	6026.3	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #4	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4945.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #4	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4474.4	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #4	CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5909.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5088.7	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4606.4	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #5	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	6081.1	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #6	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5092.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #6	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4635.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #6	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6019.1	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #7	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5008.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #7	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4504.7	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #7	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5868.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5017.8	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4599.1	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	6113.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C	4957.3	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C	4486.7	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,2TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C	5924.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #1	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5126.0	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #1	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4738.4	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #1	CC(=O)N(CCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5717.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5006.3	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4583.6	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #10	CC(=O)NC(CC(C)C)C(=O)NCC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5615.9	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #2	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5199.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #2	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4744.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #2	CC(=O)N(CCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5711.7	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5044.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4597.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #3	CC(=O)N(CCCCC(NC(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5608.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5055.2	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4617.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #4	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CNC(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5547.6	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #5	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5179.3	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #5	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4766.0	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #5	CC(=O)NCCCCC(C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)N(C(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5650.4	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #6	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5088.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #6	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	4638.4	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #6	CC(=O)NCCCCC(NC(=O)CN(C(=O)C(CC(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C	5523.1	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #7	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5137.5	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #7	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4738.2	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #7	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)N(C(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5697.5	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5068.1	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4613.6	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #8	CC(=O)NC(CC(C)C)C(=O)N(CC(=O)NC(CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5570.8	Standard polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5082.6	Semi standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4610.9	Standard non polar	33892256
(S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide,3TBDMS,isomer #9	CC(=O)NCCCCC(C(=O)N(C1=CC=C2C(C)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C)N(C(=O)CN(C(=O)C(CC(C)C)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5528.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 10V, Positive-QTOF	splash10-0aor-0102390000-3c4555b1219274935977	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 20V, Positive-QTOF	splash10-0f72-1209820000-a81398095ebeff58c219	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 40V, Positive-QTOF	splash10-014l-9140000000-07b109dbb6b3bdb7b5cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 10V, Negative-QTOF	splash10-0a4i-0213190000-c4af84c93bffba7d7241	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 20V, Negative-QTOF	splash10-0bti-7502690000-bf1444823b22bc367905	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide 40V, Negative-QTOF	splash10-0006-9502100000-2b75810bc46a7d2c82e8	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

35143231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85149091

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 (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide (HMDB0253058)

MOL for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

3D MOL for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

3D SDF for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

3D-SDF for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

PDB for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

3D PDB for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

SMILES for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

INCHI for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

Structure for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

3D Structure for HMDB0253058 ((S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra