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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:53:11 UTC

Update Date

2021-09-26 23:12:05 UTC

HMDB ID

HMDB0256435

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phenylalanyl-prolyl-arginine nitrile

Description

2-amino-N-[1-(4-carbamimidamido-1-cyanobutyl)pyrrolidine-2-carbonyl]-3-phenylpropanimidic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-N-[1-(4-carbamimidamido-1-cyanobutyl)pyrrolidine-2-carbonyl]-3-phenylpropanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenylalanyl-prolyl-arginine nitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenylalanyl-prolyl-arginine nitrile 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


  Mrv1652309112118532D          

 29 30  0  0  0  0            999 V2000
    0.1232   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -8.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -9.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -9.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -5.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -4.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  3  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

HMDB0256435
     RDKit          3D
Phenylalanyl-prolyl-arginine nitrile
 58 59  0  0  0  0  0  0  0  0999 V2000
    4.7276    2.0718    2.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3915    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.5089    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.8872    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.2735    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.2418   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.6380   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.8713   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.3753   -1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   -1.3008   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.9884    1.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.3337    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    2.1955   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.7435   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.2868    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.6942    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.4996    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.1935    0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.5925    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    1.4012    2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    0.0768    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.5697    1.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177    0.4164   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -0.1584   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.5798   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299    0.0826   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370   -1.2080   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -1.9606   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743   -1.4404   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.5639   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.6382    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0267    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -2.3249    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.6436    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.2716   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.9643   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.5438   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.2087   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -2.1556   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -0.7717   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.9671    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    2.8325    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    2.4719   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    2.8085   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6006   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.2065   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.8256    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -0.4777   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.0275    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    1.5578    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.0751    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.5050   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.0847   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119    1.6014   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1171    0.6893   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3202   -1.5947   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664   -2.9629   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -2.0155   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 11  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END


  Mrv1652309112118532D          

 29 30  0  0  0  0            999 V2000
    0.1232   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -8.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -9.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -9.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -5.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -4.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  3  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256435

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(CCCN=C(N)N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N7O2/c21-13-15(8-4-10-25-20(23)24)27-11-5-9-17(27)19(29)26-18(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-12,22H2,(H4,23,24,25)(H,26,28,29)

> <INCHI_KEY>
KIJDUGBFUBCRNM-UHFFFAOYSA-N

> <FORMULA>
C20H29N7O2

> <MOLECULAR_WEIGHT>
399.499

> <EXACT_MASS>
399.238273202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.225715313483036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(1-{1-cyano-4-[(diaminomethylidene)amino]butyl}pyrrolidine-2-carbonyl)-3-phenylpropanamide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.37063241356414356

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.456939579731351

> <JCHEM_PKA_STRONGEST_BASIC>
10.51552184422135

> <JCHEM_POLAR_SURFACE_AREA>
163.62

> <JCHEM_REFRACTIVITY>
109.9105

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(1-{1-cyano-4-[(diaminomethylidene)amino]butyl}pyrrolidine-2-carbonyl)-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256435
     RDKit          3D
Phenylalanyl-prolyl-arginine nitrile
 58 59  0  0  0  0  0  0  0  0999 V2000
    4.7276    2.0718    2.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3915    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.5089    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.8872    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.2735    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.2418   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.6380   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.8713   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.3753   -1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   -1.3008   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.9884    1.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.3337    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    2.1955   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.7435   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.2868    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.6942    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.4996    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.1935    0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.5925    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    1.4012    2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    0.0768    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.5697    1.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177    0.4164   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -0.1584   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.5798   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299    0.0826   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370   -1.2080   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -1.9606   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743   -1.4404   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.5639   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.6382    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0267    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -2.3249    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.6436    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.2716   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.9643   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.5438   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.2087   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -2.1556   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -0.7717   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.9671    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    2.8325    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    2.4719   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    2.8085   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6006   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.2065   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.8256    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -0.4777   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.0275    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    1.5578    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.0751    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.5050   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.0847   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119    1.6014   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1171    0.6893   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3202   -1.5947   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664   -2.9629   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -2.0155   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 11  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  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       0.230  -8.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.260  -7.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.506  -9.232   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.000  -9.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.651 -10.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.331 -11.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.475 -12.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.155 -14.305   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.299 -15.336   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.979 -16.842   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.124 -17.872   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.515 -17.318   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.115  -9.786   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.580  -9.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15                                                       
CONECT   15   14                                                            
CONECT   16    3   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0256435
HETATM    1  N1  UNL     1       4.728   2.072   2.367  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.999   1.391   1.783  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.069   0.509   1.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.323  -0.887   1.534  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.743  -1.273   1.251  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.115  -1.242  -0.204  1.00  0.00           C  
HETATM    7  N2  UNL     1       6.504  -1.638  -0.310  1.00  0.00           N  
HETATM    8  C6  UNL     1       7.362  -0.871  -0.878  1.00  0.00           C  
HETATM    9  N3  UNL     1       6.989   0.375  -1.414  1.00  0.00           N  
HETATM   10  N4  UNL     1       8.710  -1.301  -0.959  1.00  0.00           N  
HETATM   11  N5  UNL     1       1.743   0.988   1.341  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.645   2.334   0.822  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.152   2.196  -0.601  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.775   0.743  -0.755  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.689   0.287   0.676  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.609   0.694   1.251  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.652   1.500   2.203  1.00  0.00           O  
HETATM   18  N6  UNL     1      -1.856   0.194   0.752  1.00  0.00           N  
HETATM   19  C12 UNL     1      -3.094   0.593   1.318  1.00  0.00           C  
HETATM   20  O2  UNL     1      -3.066   1.401   2.278  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.360   0.077   0.799  1.00  0.00           C  
HETATM   22  N7  UNL     1      -5.514   0.570   1.518  1.00  0.00           N  
HETATM   23  C14 UNL     1      -4.518   0.416  -0.670  1.00  0.00           C  
HETATM   24  C15 UNL     1      -5.839  -0.158  -1.081  1.00  0.00           C  
HETATM   25  C16 UNL     1      -7.003   0.580  -0.984  1.00  0.00           C  
HETATM   26  C17 UNL     1      -8.230   0.083  -1.352  1.00  0.00           C  
HETATM   27  C18 UNL     1      -8.337  -1.208  -1.845  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.192  -1.961  -1.951  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.974  -1.440  -1.575  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.264   0.564  -0.019  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.677  -1.638   1.004  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.146  -1.027   2.612  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.929  -2.325   1.604  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.443  -0.644   1.865  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.994  -0.272  -0.683  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.446  -1.964  -0.730  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.874   0.544  -2.446  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.805   1.209  -0.802  1.00  0.00           H  
HETATM   39  H10 UNL     1       8.932  -2.156  -1.494  1.00  0.00           H  
HETATM   40  H11 UNL     1       9.471  -0.772  -0.491  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.974   2.967   1.438  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.646   2.833   0.825  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.935   2.472  -1.347  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.220   2.809  -0.737  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.180   0.601  -1.304  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.561   0.207  -1.329  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.827  -0.826   0.750  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.798  -0.478  -0.048  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.361  -1.027   0.880  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.403   1.558   1.833  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.828  -0.075   2.266  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.534   1.505  -0.842  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.683  -0.085  -1.207  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.912   1.601  -0.593  1.00  0.00           H  
HETATM   55  H26 UNL     1      -9.117   0.689  -1.261  1.00  0.00           H  
HETATM   56  H27 UNL     1      -9.320  -1.595  -2.135  1.00  0.00           H  
HETATM   57  H28 UNL     1      -7.266  -2.963  -2.332  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.044  -2.015  -1.648  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   11   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   37   38
CONECT   10   39   40
CONECT   11   12   15
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47
CONECT   16   17   17   18
CONECT   18   19   48
CONECT   19   20   20   21
CONECT   21   22   23   49
CONECT   22   50   51
CONECT   23   24   52   53
CONECT   24   25   25   29
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   56
CONECT   28   29   29   57
CONECT   29   58
END

HMDB0256435
     RDKit          3D
Phenylalanyl-prolyl-arginine nitrile
 58 59  0  0  0  0  0  0  0  0999 V2000
    4.7276    2.0718    2.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.3915    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.5089    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.8872    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.2735    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.2418   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.6380   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -0.8713   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.3753   -1.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   -1.3008   -0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.9884    1.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.3337    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    2.1955   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.7435   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.2868    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.6942    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.4996    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.1935    0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.5925    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    1.4012    2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    0.0768    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.5697    1.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177    0.4164   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -0.1584   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.5798   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299    0.0826   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3370   -1.2080   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -1.9606   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743   -1.4404   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.5639   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.6382    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0267    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -2.3249    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.6436    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.2716   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.9643   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.5438   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.2087   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -2.1556   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -0.7717   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    2.9671    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    2.8325    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    2.4719   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    2.8085   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    0.6006   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.2065   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.8256    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -0.4777   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -1.0275    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    1.5578    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -0.0751    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.5050   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -0.0847   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119    1.6014   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1171    0.6893   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3202   -1.5947   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664   -2.9629   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -2.0155   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 11  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-N-[1-(4-carbamimidamido-1-cyanobutyl)pyrrolidine-2-carbonyl]-3-phenylpropanimidate	Generator

Chemical Formula

C₂₀H₂₉N₇O₂

Average Molecular Weight

399.499

Monoisotopic Molecular Weight

399.238273202

IUPAC Name

2-amino-N-(1-{1-cyano-4-[(diaminomethylidene)amino]butyl}pyrrolidine-2-carbonyl)-3-phenylpropanamide

Traditional Name

2-amino-N-(1-{1-cyano-4-[(diaminomethylidene)amino]butyl}pyrrolidine-2-carbonyl)-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(CCCN=C(N)N)C#N

InChI Identifier

InChI=1S/C20H29N7O2/c21-13-15(8-4-10-25-20(23)24)27-11-5-9-17(27)19(29)26-18(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-12,22H2,(H4,23,24,25)(H,26,28,29)

InChI Key

KIJDUGBFUBCRNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Alpha-aminonitrile
Guanidine
Tertiary amine
Tertiary aliphatic amine
N-acylimine
Carbonitrile
Nitrile
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Imine
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Cyanide
Carbonyl group
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.02	ALOGPS
logP	-0.37	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.91 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.423	30932474
DeepCCS	[M-H]-	182.065	30932474
DeepCCS	[M-2H]-	216.351	30932474
DeepCCS	[M+Na]+	191.578	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	195.9	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyl-prolyl-arginine nitrile	NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(CCCN=C(N)N)C#N	3858.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile	NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(CCCN=C(N)N)C#N	2925.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile	NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(CCCN=C(N)N)C#N	3722.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N	3588.5	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N	3364.9	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N	6364.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1	3677.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1	3321.5	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #2	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1	6517.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N	3459.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N	3301.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N	6589.6	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C	3626.3	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C	3372.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C	6044.8	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #2	C[Si](C)(C)N(C(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C	3611.4	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #2	C[Si](C)(C)N(C(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C	3476.3	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #2	C[Si](C)(C)N(C(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C	6301.6	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C	3465.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C	3340.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C	6179.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N[Si](C)(C)C	3737.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N[Si](C)(C)C	3243.9	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N[Si](C)(C)C	6165.1	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3607.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3470.7	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	6388.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3514.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	3329.7	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C	6257.0	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)N[Si](C)(C)C	3689.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)N[Si](C)(C)C	3290.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)N[Si](C)(C)C	5523.6	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3586.9	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3493.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	5848.9	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3499.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	3368.2	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	5773.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3668.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3478.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	5914.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3527.9	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3472.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	6061.3	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3608.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3387.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	5791.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3580.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3249.5	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5689.1	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3490.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3448.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	6093.8	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3590.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3409.9	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5090.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3575.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3289.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	5125.9	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3730.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3373.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	5286.3	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3703.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3576.3	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5714.8	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3506.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3454.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5584.7	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3589.3	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3469.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5631.0	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3586.4	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3523.0	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5382.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3478.2	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3347.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5322.0	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3606.3	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3541.2	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4663.6	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3507.4	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3379.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4731.8	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3719.8	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3496.0	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4883.9	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3633.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3379.7	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4939.1	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3695.2	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3541.9	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	5460.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #6	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3516.9	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #6	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3472.7	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,5TMS,isomer #6	C[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4963.3	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3781.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3624.0	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4464.8	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3546.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3524.7	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4322.9	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3688.2	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3481.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4530.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N	3762.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N	3594.9	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N	6358.6	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1	3878.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1	3530.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1	6488.1	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N	3656.3	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N	3515.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N	6570.0	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	4001.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	3742.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	6006.9	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3992.8	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3829.9	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	6262.9	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3837.4	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	3723.5	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)[Si](C)(C)C(C)(C)C	6131.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	4137.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	3607.5	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	5966.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3991.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3813.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6338.3	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3894.1	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3674.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	6202.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4231.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3775.3	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5366.3	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4139.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3962.5	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)NC(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5809.1	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4029.3	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5756.7	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4260.2	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3929.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5849.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4088.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3967.2	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(C#N)CCCN=C(N)N)C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6000.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4196.0	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.0	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5594.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4130.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3712.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5538.1	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4039.3	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3886.6	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=CC=C1)C(=O)C1CCCN1C(C#N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6036.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4313.5	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4022.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5038.8	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4245.2	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3889.4	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5084.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4516.6	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3963.2	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5185.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4449.2	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4128.5	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5692.5	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)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	4185.9	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)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	4055.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C1CCCN1C(C#N)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	5609.6	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4318.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4050.3	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5633.2	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4337.7	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4091.8	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(C#N)N1CCCC1C(=O)NC(=O)C(N)CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5258.4	Standard polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4222.5	Semi standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.1	Standard non polar	33892256
Phenylalanyl-prolyl-arginine nitrile,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C#N)N1CCCC1C(=O)N(C(=O)C(N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5243.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyl-prolyl-arginine nitrile GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6691000000-31cdae76e5c8b84bcb5c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyl-prolyl-arginine nitrile GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

95639052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Phenylalanyl-prolyl-arginine nitrile (HMDB0256435)

MOL for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

3D MOL for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

3D SDF for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

3D-SDF for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

PDB for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

3D PDB for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

SMILES for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

INCHI for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

Structure for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

3D Structure for HMDB0256435 (Phenylalanyl-prolyl-arginine nitrile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra