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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:41:33 UTC

Update Date

2021-09-26 23:02:10 UTC

HMDB ID

HMDB0250600

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester

Description

(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester, also known as N-(5-carbamimidamido-1-oxopentan-2-yl)-1-{2-[(1-hydroxy-2-propylpentylidene)amino]-4-methoxy-4-oxobutanoyl}pyrrolidine-2-carboximidate, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-4-[(s)-2-((s)-1-formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 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

  Mrv1652309112109412D          

 36 36  0  0  0  0            999 V2000
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END

HMDB0250600
     RDKit          3D
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo...
 78 78  0  0  0  0  0  0  0  0999 V2000
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 36 78  1  0
M  END

  Mrv1652309112109412D          

 36 36  0  0  0  0            999 V2000
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    2.9160   -9.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -9.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305  -10.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076  -10.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451  -10.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -9.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -9.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992  -10.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250600

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)

> <INCHI_KEY>
ICMSWQUELAGTTR-UHFFFAOYSA-N

> <FORMULA>
C24H42N6O6

> <MOLECULAR_WEIGHT>
510.636

> <EXACT_MASS>
510.316583096

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.02571281224571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.38934425668776307

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.836940209115394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304452501246779

> <JCHEM_PKA_STRONGEST_BASIC>
11.233255409938302

> <JCHEM_POLAR_SURFACE_AREA>
186.28

> <JCHEM_REFRACTIVITY>
132.84249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250600
     RDKit          3D
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo...
 78 78  0  0  0  0  0  0  0  0999 V2000
    7.4600   -1.0899    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -1.8341    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995   -0.9814    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0259    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -0.3587    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.0408    3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.2212    4.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.7673    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    1.9939   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.0550   -0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.7719   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.2473   -3.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2033   -3.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.7014   -4.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -2.0403   -2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -3.4322   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.4782   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.5001   -0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    1.1954   -2.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.3796   -2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.2036   -3.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.1422   -3.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.9169   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.8068   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.5955   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    1.7920   -0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    2.6360    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    3.6981   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829    3.7985   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    1.7623    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    0.7311    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.1427    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035   -0.8263    1.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737   -2.0264    2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -2.7483    3.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -2.6380    1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    0.0017    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -1.2543    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.4850    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645   -2.6062    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -2.4759    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -1.6227   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -0.4597   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.8546    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.5684    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -1.0013    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.0345    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -2.0919    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.9116    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.2657    4.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.5882    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.9671   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328    1.8443   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5018   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.7537   -3.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -3.6569   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -3.9805   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -3.8227   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.2945   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    2.5873   -3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.8556   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.1423   -4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.1592   -3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    1.4108   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -0.1619   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    1.1553   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    3.1521    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    4.3980    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560    1.2259    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    2.3673    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    0.1586    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    1.2231    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364    0.5158    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -0.9192    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -3.1100    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -2.9348    4.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5766   -3.4740    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7316   -2.2661    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 23 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 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
  7 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  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       3.183  -4.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.553  -6.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.033  -6.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.403  -8.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.293  -9.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.814  -8.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.704 -10.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.882  -8.730   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.992  -7.662   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.252 -10.225   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.732 -10.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.842  -9.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.321 -10.011   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.499 -11.003   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.431  -8.943   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.061  -7.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.102 -12.147   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.992 -13.215   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      10.581 -12.574   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.797 -11.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.072 -12.491   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.645 -13.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.106 -14.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.242 -15.297   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.915 -16.683   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.706 -15.187   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.843 -16.462   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.307 -16.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.443 -17.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.907 -17.517   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.044 -18.792   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.508 -18.682   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.644 -19.957   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.835 -17.297   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.515 -17.848   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.652 -19.123   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0250600
HETATM    1  C1  UNL     1       7.460  -1.090   1.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.369  -1.834   1.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.399  -0.981   0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.612   0.026   1.028  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.680  -0.359   2.093  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.163  -1.041   3.308  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.194  -0.221   4.077  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.772   0.767   0.003  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.867   1.994  -0.165  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.830   0.055  -0.815  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.023   0.772  -1.803  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.389   0.247  -3.197  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.142  -1.203  -3.346  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.407  -1.701  -4.471  1.00  0.00           O  
HETATM   15  O3  UNL     1       1.656  -2.040  -2.370  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.432  -3.432  -2.542  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.600   0.478  -1.562  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.265  -0.500  -0.795  1.00  0.00           O  
HETATM   19  N2  UNL     1      -0.485   1.195  -2.110  1.00  0.00           N  
HETATM   20  C14 UNL     1      -0.424   2.380  -2.932  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.536   2.204  -3.954  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.413   1.142  -3.389  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.904   0.917  -1.993  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.523   1.807  -0.978  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.819   2.596  -0.304  1.00  0.00           O  
HETATM   26  N3  UNL     1      -3.921   1.792  -0.739  1.00  0.00           N  
HETATM   27  C19 UNL     1      -4.557   2.636   0.248  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.383   3.698  -0.389  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.483   3.799  -1.591  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.357   1.762   1.153  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.533   0.731   1.865  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.397  -0.143   2.765  1.00  0.00           C  
HETATM   33  N4  UNL     1      -6.403  -0.826   1.994  1.00  0.00           N  
HETATM   34  C24 UNL     1      -6.774  -2.026   2.233  1.00  0.00           C  
HETATM   35  N5  UNL     1      -6.186  -2.748   3.300  1.00  0.00           N  
HETATM   36  N6  UNL     1      -7.759  -2.638   1.444  1.00  0.00           N  
HETATM   37  H1  UNL     1       7.245   0.002   1.790  1.00  0.00           H  
HETATM   38  H2  UNL     1       8.474  -1.254   1.254  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.551  -1.485   2.754  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.965  -2.606   1.696  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.930  -2.476   0.245  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.680  -1.623  -0.288  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.977  -0.460  -0.527  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.270   0.855   1.458  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.119   0.568   2.403  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.846  -1.001   1.650  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.259  -1.034   4.025  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.417  -2.092   3.256  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.978  -0.912   4.464  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.770   0.266   4.983  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.621   0.588   3.446  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.759  -0.967  -0.664  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.233   1.844  -1.808  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.469   0.502  -3.316  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.774   0.754  -3.932  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.929  -3.657  -3.503  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.411  -3.980  -2.588  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.912  -3.823  -1.648  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.673   3.294  -2.319  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.507   2.587  -3.431  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.125   1.856  -4.928  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.074   3.142  -4.071  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.271   0.159  -3.928  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.491   1.411  -3.412  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.067  -0.162  -1.707  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.513   1.155  -1.288  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.767   3.152   0.822  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.909   4.398   0.235  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.156   1.226   0.572  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.923   2.367   1.919  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.977   0.159   1.123  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.806   1.223   2.552  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.836   0.516   3.538  1.00  0.00           H  
HETATM   74  H38 UNL     1      -4.712  -0.919   3.195  1.00  0.00           H  
HETATM   75  H39 UNL     1      -5.211  -3.110   3.183  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.679  -2.935   4.195  1.00  0.00           H  
HETATM   77  H41 UNL     1      -7.577  -3.474   0.845  1.00  0.00           H  
HETATM   78  H42 UNL     1      -8.732  -2.266   1.432  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5    8   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7   49   50   51
CONECT    8    9    9   10
CONECT   10   11   52
CONECT   11   12   17   53
CONECT   12   13   54   55
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   56   57   58
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   65
CONECT   24   25   25   26
CONECT   26   27   66
CONECT   27   28   30   67
CONECT   28   29   29   68
CONECT   30   31   69   70
CONECT   31   32   71   72
CONECT   32   33   73   74
CONECT   33   34   34
CONECT   34   35   36
CONECT   35   75   76
CONECT   36   77   78
END

HMDB0250600
     RDKit          3D
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo...
 78 78  0  0  0  0  0  0  0  0999 V2000
    7.4600   -1.0899    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -1.8341    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995   -0.9814    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0259    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -0.3587    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.0408    3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.2212    4.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.7673    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    1.9939   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.0550   -0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.7719   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.2473   -3.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -1.2033   -3.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.7014   -4.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -2.0403   -2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -3.4322   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.4782   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.5001   -0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    1.1954   -2.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    2.3796   -2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.2036   -3.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.1422   -3.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.9169   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.8068   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.5955   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    1.7920   -0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    2.6360    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    3.6981   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829    3.7985   -1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    1.7623    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    0.7311    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.1427    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035   -0.8263    1.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737   -2.0264    2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -2.7483    3.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -2.6380    1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    0.0017    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -1.2543    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -1.4850    2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645   -2.6062    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -2.4759    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -1.6227   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -0.4597   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.8546    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.5684    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -1.0013    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.0345    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -2.0919    3.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.9116    4.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.2657    4.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.5882    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.9671   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328    1.8443   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5018   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.7537   -3.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -3.6569   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -3.9805   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -3.8227   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    3.2945   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    2.5873   -3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.8556   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.1423   -4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.1592   -3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    1.4108   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -0.1619   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    1.1553   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    3.1521    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    4.3980    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560    1.2259    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    2.3673    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    0.1586    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    1.2231    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364    0.5158    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -0.9192    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -3.1100    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787   -2.9348    4.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5766   -3.4740    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7316   -2.2661    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 23 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 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
  7 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyrate methyl ester	Generator
N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-{2-[(1-hydroxy-2-propylpentylidene)amino]-4-methoxy-4-oxobutanoyl}pyrrolidine-2-carboximidate	HMDB

Chemical Formula

C₂₄H₄₂N₆O₆

Average Molecular Weight

510.636

Monoisotopic Molecular Weight

510.316583096

IUPAC Name

methyl 4-[2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate

Traditional Name

methyl 4-[2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanamido)butanoate

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O

InChI Identifier

InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)

InChI Key

ICMSWQUELAGTTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acylpyrrolidine
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Pyrrolidine
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Guanidine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Hydrocarbon derivative
Imine
Carbonyl group
Aldehyde
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.77	ALOGPS
logP	-0.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	11.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	132.84 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	1	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]+	221.008	30932474
DeepCCS	[M-H]-	218.65	30932474
DeepCCS	[M-2H]-	252.166	30932474
DeepCCS	[M+Na]+	227.394	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O	3822.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O	3464.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O	4031.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N	4005.5	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N	3571.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N	7604.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C	4037.6	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C	3665.8	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C	7385.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #3	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N)[Si](C)(C)C	3781.2	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #3	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N)[Si](C)(C)C	3578.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #3	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N)[Si](C)(C)C	7491.8	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C	3811.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C	3608.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C	7472.5	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C	4094.5	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C	3560.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C	7202.7	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C	3897.3	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C	3526.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C	7315.5	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C	3900.5	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C	3553.3	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C	7286.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	4133.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	3639.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	6715.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3890.3	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3630.5	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	7015.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3911.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3660.3	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	6986.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3973.2	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3747.6	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	6941.7	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C)[Si](C)(C)C	3715.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C)[Si](C)(C)C	3591.6	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C)[Si](C)(C)C	7175.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	4175.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	3471.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	6530.8	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #10	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3872.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #10	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3726.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #10	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6634.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #11	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3861.5	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #11	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3749.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #11	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6599.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3985.6	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3507.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	6888.1	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3995.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3539.5	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	6811.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	4036.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3612.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	6824.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C)[Si](C)(C)C	3832.3	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C)[Si](C)(C)C	3529.5	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N)[Si](C)(C)C)[Si](C)(C)C	7008.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3999.5	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3598.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6200.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4017.6	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3621.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6144.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4033.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3765.3	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5975.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #9	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3820.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #9	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3644.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TMS,isomer #9	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6654.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #1	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4067.2	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #1	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3432.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #1	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6109.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #10	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4016.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #10	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3891.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #10	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5320.7	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #11	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3837.7	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #11	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3729.3	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #11	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6329.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4083.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3457.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	5964.8	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4090.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3577.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5905.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #4	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3917.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #4	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3507.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #4	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6523.1	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3965.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3580.9	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6566.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3950.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3609.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6476.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #7	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3923.4	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #7	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3601.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #7	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5707.4	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3936.6	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3743.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5542.4	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #9	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3934.6	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #9	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3756.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,4TMS,isomer #9	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5481.4	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #1	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4007.2	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #1	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3431.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #1	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5564.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4018.7	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3557.5	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5529.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4016.7	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3582.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5354.7	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4085.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3692.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5325.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3943.0	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3584.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6231.7	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3903.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3742.9	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5094.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #7	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3967.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #7	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3882.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #7	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4931.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3960.3	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3886.9	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,5TMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4864.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N	4204.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N	3756.5	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N	7550.1	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C	4247.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C	3829.9	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #2	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C	7189.1	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #3	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	4037.0	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #3	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3757.8	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #3	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	7353.6	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	4066.0	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3781.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,1TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	7334.8	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C	4490.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C	3864.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C	7012.5	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	4321.0	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3860.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	7175.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	4294.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3876.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	7118.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4539.3	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3963.6	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	6257.5	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4342.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3942.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6777.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4346.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3965.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6745.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4401.5	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4052.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6701.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3922.6	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,2TBDMS,isomer #8	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6970.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4741.4	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3923.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #1	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	6152.4	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #10	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4545.6	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #10	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4183.4	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #10	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6421.0	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #11	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4518.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #11	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4191.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #11	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6388.4	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4581.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3959.0	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #2	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6697.1	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4548.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3971.8	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #3	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6598.5	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4611.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4049.6	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #4	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6638.2	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4465.8	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3993.2	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #5	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)CCCN=C(N)N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6838.3	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4626.9	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4069.1	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #6	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5818.9	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4612.4	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4076.8	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #7	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5769.1	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4647.1	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4213.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #8	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5646.8	Standard polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #9	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4470.4	Semi standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #9	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4092.7	Standard non polar	33892256
(S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester,3TBDMS,isomer #9	CCCC(CCC)C(=O)N(C(CC(=O)OC)C(=O)N1CCCC1C(=O)N(C(C=O)CCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6432.8	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)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 10V, Positive-QTOF	splash10-03di-1004690000-8ed5fc9ea1ae06fd2b36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 20V, Positive-QTOF	splash10-0a4i-2102930000-5a114fc2a6af929eecd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 40V, Positive-QTOF	splash10-0a59-9220000000-ccd5517b3a8ecc574460	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 10V, Negative-QTOF	splash10-0a4i-0011290000-7b49164ae63301cfd1e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 20V, Negative-QTOF	splash10-00n3-1049700000-4aa1eefdae2a68cb0cae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester 40V, Negative-QTOF	splash10-0006-9502000000-2a52c3748c9e65dff735	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85041908

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)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester (HMDB0250600)

MOL for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D MOL for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D SDF for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D-SDF for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

PDB for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D PDB for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

SMILES for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

INCHI for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

Structure for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

3D Structure for HMDB0250600 ((S)-4-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-3-(2-propyl-pentanoylamino)-butyric acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra