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Showing metabocard for N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan (HMDB0244603)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:45:03 UTC
Update Date2021-09-26 22:52:26 UTC
HMDB IDHMDB0244603
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan
DescriptionL006054 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 L006054. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(n-(n-((hexahydro-1h-azepin-1-yl)carbonyl)-l-leucyl)-d-tryptophyl)-d-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)


  Mrv1652309102123452D          

 46 50  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)

HMDB0244603
     RDKit          3D
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-trypto...
 90 94  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)


  Mrv1652309102123452D          

 46 50  0  0  0  0            999 V2000
    6.9734    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -2.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -5.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -4.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -0.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8601    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)

> <INCHI_KEY>
ZBJNAHVLKNFOPP-UHFFFAOYSA-N

> <FORMULA>
C35H44N6O5

> <MOLECULAR_WEIGHT>
628.774

> <EXACT_MASS>
628.337318541

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83123100978503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[(azepane-1-carbonyl)amino]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.340125565666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.605147898053648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9615309118242346

> <JCHEM_PKA_STRONGEST_BASIC>
-0.92563523990245

> <JCHEM_POLAR_SURFACE_AREA>
159.42

> <JCHEM_REFRACTIVITY>
174.83360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)

HMDB0244603
     RDKit          3D
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-trypto...
 90 94  0  0  0  0  0  0  0  0999 V2000
   -3.2765   -2.4778   -5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.6392   -3.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -2.4606   -3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -1.1611   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.2996   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -0.0216   -0.9603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    1.3258   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    2.1737   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    1.8479   -0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664    1.0239    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999    1.3827    2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727    2.8424    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    3.5865    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    3.7500    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    3.3204   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.9245   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -1.8812   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.4455   -0.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -1.0760   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.6212    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -1.1343    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.4302    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -1.2411    3.9319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.4685    3.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -3.6379    4.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -4.7204    4.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -4.6384    3.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -3.4813    2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -2.4034    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.6804   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.2031   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -1.0954    0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -0.5076   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.8925    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    1.5971   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    2.6430   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    3.0831   -1.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    2.3650   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.4256   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    1.5492    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013    0.6222    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215    0.5570    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    1.4386    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -0.6862   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -1.4249   -2.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.1036   -2.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8032   -5.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -3.2285   -5.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -2.8694   -4.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -0.7667   -4.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.8696   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7233   -3.0441   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -0.5470   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -2.0484   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927    0.6873   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -0.7689   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    1.0752    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -0.0422    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.0377    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    0.7958    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7353    2.9311    3.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    3.3796    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974    3.1483    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4596    4.6220    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7711    3.1615   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    4.8120   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4683    3.6729   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    3.7724    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.3904   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.1524   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.9838    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8658   -3.6447    5.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -5.6229    4.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -5.4915    3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -3.3834    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.8075    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -1.1146    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    0.9140    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.4300   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    3.0165   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    3.8562   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    3.1521   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608    1.6078    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721   -0.0853    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.1579    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.1078   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5 16  1  0
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  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 22 74  1  0
 23 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 46 90  1  0
M  END
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PDB for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      13.017   1.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.017   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.683  -0.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.351  -0.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.017  -2.625   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.017  -4.165   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.683  -1.855   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.350  -2.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.016  -4.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.609  -4.308   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.579  -5.453   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.349  -6.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.873  -8.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.903  -9.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.410  -9.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.885  -7.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.855  -6.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.016  -0.315   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.682  -2.625   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.349  -1.855   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.349  -0.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.015   0.455   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.608  -0.171   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.578   0.973   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.348   2.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.872   3.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.902   4.916   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.409   4.596   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.884   3.131   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.854   1.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.015  -2.625   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.681  -1.855   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.015  -4.165   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      15.684  -2.625   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.018  -1.855   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.352  -2.625   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      17.018  -0.315   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      15.631   0.353   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.288   1.855   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.248   3.059   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.788   3.059   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.748   1.855   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.406   0.353   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   11                                                  
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   25                                                  
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END
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3D PDB for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)

COMPND    HMDB0249362
HETATM    1  C1  UNL     1      -3.433  -1.225  -4.433  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.325  -1.806  -3.047  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.645  -1.861  -2.344  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.211  -1.216  -2.247  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.270   0.245  -2.015  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.480   0.590  -1.308  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.766   0.147   0.006  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.933  -0.585   0.595  1.00  0.00           O  
HETATM    9  N2  UNL     1      -4.956   0.488   0.699  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.887   1.315  -0.002  1.00  0.00           C  
HETATM   11  C8  UNL     1      -7.021   1.692   0.887  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.822   0.565   1.440  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.298  -0.809   1.132  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.127  -1.176   2.022  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.102  -0.051   2.045  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.103   0.690  -1.142  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.418   1.354  -0.112  1.00  0.00           O  
HETATM   18  N3  UNL     1       0.190   0.339  -1.532  1.00  0.00           N  
HETATM   19  C14 UNL     1       1.421   0.649  -0.900  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.293   1.563   0.322  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.763   2.891  -0.021  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.592   3.486  -1.261  1.00  0.00           C  
HETATM   23  N4  UNL     1       0.095   4.707  -1.064  1.00  0.00           N  
HETATM   24  C18 UNL     1      -0.071   4.951   0.224  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.545   6.056   0.888  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.628   6.081   2.263  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.211   4.943   2.940  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.261   3.846   2.288  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.337   3.836   0.913  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.297  -0.500  -0.663  1.00  0.00           C  
HETATM   31  O3  UNL     1       1.923  -1.644  -1.007  1.00  0.00           O  
HETATM   32  N5  UNL     1       3.556  -0.333  -0.051  1.00  0.00           N  
HETATM   33  C25 UNL     1       4.402  -1.530   0.177  1.00  0.00           C  
HETATM   34  C26 UNL     1       5.541  -1.456  -0.800  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.526  -2.526  -0.738  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.497  -3.693  -1.511  1.00  0.00           C  
HETATM   37  N6  UNL     1       7.538  -4.462  -1.166  1.00  0.00           N  
HETATM   38  C29 UNL     1       8.256  -3.847  -0.192  1.00  0.00           C  
HETATM   39  C30 UNL     1       9.407  -4.201   0.487  1.00  0.00           C  
HETATM   40  C31 UNL     1       9.957  -3.369   1.441  1.00  0.00           C  
HETATM   41  C32 UNL     1       9.356  -2.158   1.732  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.212  -1.836   1.039  1.00  0.00           C  
HETATM   43  C34 UNL     1       7.640  -2.648   0.081  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.759  -1.557   1.584  1.00  0.00           C  
HETATM   45  O4  UNL     1       4.497  -0.606   2.346  1.00  0.00           O  
HETATM   46  O5  UNL     1       5.403  -2.663   2.118  1.00  0.00           O  
HETATM   47  H1  UNL     1      -3.970  -1.974  -5.071  1.00  0.00           H  
HETATM   48  H2  UNL     1      -3.939  -0.250  -4.429  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.417  -1.100  -4.852  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.031  -2.891  -3.216  1.00  0.00           H  
HETATM   51  H5  UNL     1      -4.562  -2.298  -1.325  1.00  0.00           H  
HETATM   52  H6  UNL     1      -5.180  -0.918  -2.277  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.296  -2.604  -2.896  1.00  0.00           H  
HETATM   54  H8  UNL     1      -1.254  -1.484  -2.790  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.129  -1.796  -1.293  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.130   0.884  -2.922  1.00  0.00           H  
HETATM   57  H11 UNL     1      -4.216   1.208  -1.757  1.00  0.00           H  
HETATM   58  H12 UNL     1      -5.413   2.236  -0.373  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.229   0.718  -0.895  1.00  0.00           H  
HETATM   60  H14 UNL     1      -7.662   2.431   0.355  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.580   2.260   1.751  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.002   0.699   2.528  1.00  0.00           H  
HETATM   63  H17 UNL     1      -8.848   0.616   0.972  1.00  0.00           H  
HETATM   64  H18 UNL     1      -7.040  -0.887   0.074  1.00  0.00           H  
HETATM   65  H19 UNL     1      -8.097  -1.543   1.352  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.422  -1.395   3.059  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.620  -2.038   1.576  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.338   0.722   2.796  1.00  0.00           H  
HETATM   69  H23 UNL     1      -4.134  -0.511   2.317  1.00  0.00           H  
HETATM   70  H24 UNL     1       0.274  -0.239  -2.432  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.996   1.375  -1.605  1.00  0.00           H  
HETATM   72  H26 UNL     1       2.288   1.653   0.800  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.594   1.076   1.028  1.00  0.00           H  
HETATM   74  H28 UNL     1       0.837   2.997  -2.215  1.00  0.00           H  
HETATM   75  H29 UNL     1      -0.131   5.379  -1.848  1.00  0.00           H  
HETATM   76  H30 UNL     1      -0.876   6.957   0.351  1.00  0.00           H  
HETATM   77  H31 UNL     1      -0.999   6.938   2.814  1.00  0.00           H  
HETATM   78  H32 UNL     1      -0.278   4.967   4.027  1.00  0.00           H  
HETATM   79  H33 UNL     1       0.576   2.982   2.834  1.00  0.00           H  
HETATM   80  H34 UNL     1       3.933   0.578   0.255  1.00  0.00           H  
HETATM   81  H35 UNL     1       3.769  -2.427  -0.085  1.00  0.00           H  
HETATM   82  H36 UNL     1       6.047  -0.480  -0.624  1.00  0.00           H  
HETATM   83  H37 UNL     1       5.160  -1.402  -1.858  1.00  0.00           H  
HETATM   84  H38 UNL     1       5.755  -3.921  -2.256  1.00  0.00           H  
HETATM   85  H39 UNL     1       7.801  -5.410  -1.563  1.00  0.00           H  
HETATM   86  H40 UNL     1       9.866  -5.135   0.260  1.00  0.00           H  
HETATM   87  H41 UNL     1      10.872  -3.673   1.964  1.00  0.00           H  
HETATM   88  H42 UNL     1       9.807  -1.526   2.480  1.00  0.00           H  
HETATM   89  H43 UNL     1       7.725  -0.893   1.250  1.00  0.00           H  
HETATM   90  H44 UNL     1       6.027  -2.558   2.893  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   50
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   16   56
CONECT    6    7   57
CONECT    7    8    8    9
CONECT    9   10   15
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   68   69
CONECT   16   17   17   18
CONECT   18   19   70
CONECT   19   20   30   71
CONECT   20   21   72   73
CONECT   21   22   22   29
CONECT   22   23   74
CONECT   23   24   75
CONECT   24   25   25   29
CONECT   25   26   76
CONECT   26   27   27   77
CONECT   27   28   78
CONECT   28   29   29   79
CONECT   30   31   31   32
CONECT   32   33   80
CONECT   33   34   44   81
CONECT   34   35   82   83
CONECT   35   36   36   43
CONECT   36   37   84
CONECT   37   38   85
CONECT   38   39   39   43
CONECT   39   40   86
CONECT   40   41   41   87
CONECT   41   42   88
CONECT   42   43   43   89
CONECT   44   45   45   46
CONECT   46   90
END
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SMILES for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)

CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
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INCHI for HMDB0244603 (N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan)

InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-3-(1H-indol-3-yl)propanoateGenerator
Chemical FormulaC35H44N6O5
Average Molecular Weight628.774
Monoisotopic Molecular Weight628.337318541
IUPAC Name2-(2-{2-[(azepane-1-carbonyl)amino]-4-methylpentanamido}-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-{2-[2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido}-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)
InChI KeyZBJNAHVLKNFOPP-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Leucine or derivatives
  • N-carbamoyl-alpha-amino acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Triptan
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid amide
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Indole or derivatives
  • Indole
  • Azepane
  • Fatty acyl
  • Benzenoid
  • Substituted pyrrole
  • N-acyl-amine
  • Fatty amide
  • Heteroaromatic compound
  • Pyrrole
  • Urea
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.8ALOGPS
logP4.34ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-0.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area159.42 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity174.83 m³·mol⁻¹ChemAxon
Polarizability68.83 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-276.66430932474
DeepCCS[M+Na]+251.45130932474
AllCCS[M+H]+245.832859911
AllCCS[M+H-H2O]+245.132859911
AllCCS[M+NH4]+246.432859911
AllCCS[M+Na]+246.632859911
AllCCS[M-H]-217.532859911
AllCCS[M+Na-2H]-220.432859911
AllCCS[M+HCOO]-223.632859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #1CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C5441.7Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #1CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C4882.9Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #1CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C7649.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #2CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C5326.3Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #2CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C4901.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #2CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C7676.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5481.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4929.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7724.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O5578.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O4918.7Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O7700.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5471.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4922.7Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7701.7Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O5583.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4920.4Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O7703.7Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #1CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5179.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #1CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4857.5Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #1CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7241.0Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5412.2Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4898.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7365.1Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #11CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5317.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #11CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4945.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #11CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C7367.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #12CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5415.8Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #12CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4889.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #12CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7366.5Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #13CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5402.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #13CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4890.7Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #13CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7340.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #14CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O5531.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #14CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4851.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #14CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O7340.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #15CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5401.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #15CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4887.5Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #15CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7343.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5317.1Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C4878.9Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C7292.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C5382.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C4815.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C7283.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5317.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C4875.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C7299.3Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C5385.2Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C4830.9Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C7282.3Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #6CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5223.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #6CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4921.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #6CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7329.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C5273.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C4871.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C7300.3Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #8CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5211.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #8CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4913.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #8CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7299.5Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #9CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C5273.1Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #9CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C4871.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TMS,isomer #9CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C7302.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #1CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5133.3Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #1CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4875.4Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #1CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6863.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5291.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C4821.4Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C6931.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #11CC(C)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5202.2Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #11CC(C)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4889.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #11CC(C)CC(C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6960.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #12CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5172.2Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #12CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4942.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #12CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6942.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #13CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5204.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #13CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4882.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #13CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6962.3Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #14CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5181.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #14CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4881.2Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #14CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6931.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #15CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C5262.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #15CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C4826.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #15CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C6949.0Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #16CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5179.3Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #16CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4879.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #16CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6935.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #17CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5296.3Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #17CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4903.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #17CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C7008.1Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #18CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5395.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #18CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4847.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #18CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7019.3Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #19CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5297.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #19CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4902.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #19CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C7011.1Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #2CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5151.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #2CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4805.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #2CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6867.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #20CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5383.8Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #20CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4839.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #20CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C6995.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5116.7Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4873.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6859.0Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #4CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5151.2Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #4CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C4815.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #4CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C6866.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5284.8Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C4826.2Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C6929.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5249.3Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4894.7Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C6931.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #7CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5285.1Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #7CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C4829.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #7CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C6927.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5288.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C4823.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C6930.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C5364.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C4766.5Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,3TMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C6929.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #1CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5700.8Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #1CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5083.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #1CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C7596.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #2CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5592.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #2CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5080.2Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #2CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7602.0Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5727.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5104.9Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7642.4Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O5776.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O5072.0Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O7656.6Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5716.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5100.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7629.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5778.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5073.2Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,1TBDMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O7658.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #1CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5667.3Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #1CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5182.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #1CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7117.7Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5856.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5179.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7250.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #11CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5835.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #11CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5253.9Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #11CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7236.0Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #12CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5859.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #12CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5172.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #12CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7251.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #13CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5851.8Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #13CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5171.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #13CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7233.3Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #14CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5911.8Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #14CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5108.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #14CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O7256.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #15CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5849.0Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #15CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5167.6Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #15CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7237.5Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5794.5Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5203.2Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7167.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5810.9Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5118.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C7193.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5802.1Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5202.4Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7177.2Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5814.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5133.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C7192.8Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #6CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5743.7Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #6CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5227.8Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #6CC(C)CC(C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7189.1Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5734.7Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5156.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7190.1Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #8CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5734.4Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #8CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5223.1Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #8CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7163.9Standard polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #9CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5735.6Semi standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #9CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5156.3Standard non polar33892256
N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan,2TBDMS,isomer #9CC(C)CC(C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7193.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 10V, Positive-QTOFsplash10-004i-0100009000-2afd1254d74f61f3aff12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 20V, Positive-QTOFsplash10-004i-1924113000-81d5a1a54112b521e0352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 40V, Positive-QTOFsplash10-002b-9810000000-9ed5bee4eac7c0ac72a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 10V, Negative-QTOFsplash10-004i-0000109000-65e9c547b19c18b6da9f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 20V, Negative-QTOFsplash10-004i-4203549000-d89c5ee61a53e5a5a2ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan 40V, Negative-QTOFsplash10-002e-9720200000-3efb00fd0332a9dda03a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3686214
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4488484
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]