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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:32:03 UTC

Update Date

2021-09-26 23:13:57 UTC

HMDB ID

HMDB0257522

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid

Description

5-carbamimidamido-2-{[2-(2,2-diphenylethoxy)-1-hydroxyethylidene]amino}pentanoic acid belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 5-carbamimidamido-2-{[2-(2,2-diphenylethoxy)-1-hydroxyethylidene]amino}pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid 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


  Mrv1652309112120322D          

 30 31  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0257522
     RDKit          3D
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]penta...
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.5552   -0.0381    0.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.9288    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    2.2472    1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393    0.6212    1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -0.7284    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.6522    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.0495   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.0400   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.7701   -0.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.1576   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0655   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.0280    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    0.4566    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.0025   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.6031    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.0908   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -0.4019   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -0.8727   -2.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -2.0834   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -2.8204   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -2.3222   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.2703    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.6471    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    2.4320    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    1.8550    3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    0.4840    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.2717    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.4989   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.5310   -3.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.1908   -3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655   -0.3749    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.4943   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    2.7232    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    2.8194    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -1.3565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.2331    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.0480    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -1.6822    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.0205   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -0.6036   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.0895   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.7804   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.9507   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.3930    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -0.8131   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    0.7924   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.4931    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.5644   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -0.3089   -3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -2.4990   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -3.7937   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -2.8610    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    2.0877    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    3.5192    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    2.4651    3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    0.0555    4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -1.3400    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.9265   -4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 28 30  1  0
 21 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END


  Mrv1652309112120322D          

 30 31  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257522

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)

> <INCHI_KEY>
RRKKJYBCPXAJAO-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O4

> <MOLECULAR_WEIGHT>
412.49

> <EXACT_MASS>
412.211055398

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20546422431085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-[2-(2,2-diphenylethoxy)acetamido]pentanoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-0.03128756348210256

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.459405474626443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4172172504109777

> <JCHEM_PKA_STRONGEST_BASIC>
11.362421808925362

> <JCHEM_POLAR_SURFACE_AREA>
140.02999999999997

> <JCHEM_REFRACTIVITY>
113.46170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-[2-(2,2-diphenylethoxy)acetamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257522
     RDKit          3D
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]penta...
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.5552   -0.0381    0.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.9288    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    2.2472    1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393    0.6212    1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -0.7284    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.6522    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.0495   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.0400   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.7701   -0.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.1576   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0655   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.0280    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    0.4566    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.0025   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.6031    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.0908   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -0.4019   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -0.8727   -2.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -2.0834   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -2.8204   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -2.3222   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.2703    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.6471    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    2.4320    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    1.8550    3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    0.4840    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.2717    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.4989   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.5310   -3.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.1908   -3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655   -0.3749    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.4943   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    2.7232    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    2.8194    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -1.3565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.2331    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.0480    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -1.6822    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.0205   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -0.6036   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.0895   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.7804   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.9507   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.3930    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -0.8131   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    0.7924   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.4931    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.5644   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -0.3089   -3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -2.4990   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -3.7937   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -2.8610    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    2.0877    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    3.5192    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    2.4651    3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    0.0555    4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -1.3400    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.9265   -4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 28 30  1  0
 21 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      17.338  -2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      16.004  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    7   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0257522
HETATM    1  N1  UNL     1       7.555  -0.038   0.818  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.724   0.929   1.419  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.190   2.247   1.627  1.00  0.00           N  
HETATM    4  N3  UNL     1       5.539   0.621   1.783  1.00  0.00           N  
HETATM    5  C2  UNL     1       5.064  -0.728   1.570  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.898  -0.652   0.612  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.292  -0.050  -0.714  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.016  -0.040  -1.568  1.00  0.00           C  
HETATM    9  N4  UNL     1       2.058   0.770  -0.850  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.869   0.158  -0.324  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.712  -1.066  -0.514  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.059   1.028   0.391  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.222   0.457   0.837  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.020   0.002  -0.198  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.301  -0.603   0.326  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.153  -1.091  -0.782  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.350  -0.402  -1.945  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.150  -0.873  -2.974  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.787  -2.083  -2.851  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.612  -2.820  -1.679  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.810  -2.322  -0.674  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.055   0.270   1.228  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.136   1.647   1.076  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.865   2.432   1.959  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.527   1.855   3.010  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.467   0.484   3.192  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.734  -0.272   2.298  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.289   0.499  -2.925  1.00  0.00           C  
HETATM   29  O3  UNL     1       2.703   1.531  -3.288  1.00  0.00           O  
HETATM   30  O4  UNL     1       4.194  -0.191  -3.717  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.466  -0.375   1.235  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.315  -0.494  -0.105  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.119   2.723   2.550  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.634   2.819   0.857  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.845  -1.356   1.081  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.789  -1.233   2.498  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.064  -0.048   1.020  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.512  -1.682   0.480  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.546   1.021  -0.565  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.099  -0.604  -1.216  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.678  -1.089  -1.617  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.281   1.780  -0.745  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.281   1.951  -0.225  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.489   1.393   1.304  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.497  -0.813  -0.724  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.186   0.792  -0.960  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.969  -1.493   0.941  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.858   0.564  -2.071  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.288  -0.309  -3.881  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.415  -2.499  -3.609  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.111  -3.794  -1.554  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.648  -2.861   0.250  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.620   2.088   0.257  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.916   3.519   1.819  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.095   2.465   3.699  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.003   0.055   4.036  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.714  -1.340   2.477  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.910  -0.927  -4.376  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3    4    4
CONECT    3   33   34
CONECT    4    5
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   28   41
CONECT    9   10   42
CONECT   10   11   11   12
CONECT   12   13   43   44
CONECT   13   14
CONECT   14   15   45   46
CONECT   15   16   22   47
CONECT   16   17   17   21
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   52
CONECT   22   23   23   27
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   57
CONECT   28   29   29   30
CONECT   30   58
END

HMDB0257522
     RDKit          3D
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]penta...
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.5552   -0.0381    0.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.9288    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    2.2472    1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393    0.6212    1.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -0.7284    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.6522    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.0495   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.0400   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.7701   -0.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.1576   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0655   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.0280    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    0.4566    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.0025   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.6031    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.0908   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505   -0.4019   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -0.8727   -2.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -2.0834   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121   -2.8204   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -2.3222   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.2703    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.6471    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    2.4320    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    1.8550    3.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    0.4840    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.2717    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.4989   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.5310   -3.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -0.1908   -3.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655   -0.3749    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.4943   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    2.7232    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    2.8194    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -1.3565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.2331    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.0480    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -1.6822    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.0205   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -0.6036   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.0895   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.7804   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.9507   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.3930    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -0.8131   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    0.7924   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.4931    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.5644   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -0.3089   -3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -2.4990   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -3.7937   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -2.8610    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    2.0877    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    3.5192    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    2.4651    3.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    0.0555    4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -1.3400    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.9265   -4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  2  0
 28 30  1  0
 21 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carbamimidamido-2-{[2-(2,2-diphenylethoxy)-1-hydroxyethylidene]amino}pentanoate	Generator
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoate	Generator

Chemical Formula

C₂₂H₂₈N₄O₄

Average Molecular Weight

412.49

Monoisotopic Molecular Weight

412.211055398

IUPAC Name

5-[(diaminomethylidene)amino]-2-[2-(2,2-diphenylethoxy)acetamido]pentanoic acid

Traditional Name

5-[(diaminomethylidene)amino]-2-[2-(2,2-diphenylethoxy)acetamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)

InChI Key

RRKKJYBCPXAJAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.7	ALOGPS
logP	-0.031	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	11.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	113.46 m³·mol⁻¹	ChemAxon
Polarizability	44.21 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]+	193.928	30932474
DeepCCS	[M-H]-	191.441	30932474
DeepCCS	[M-2H]-	225.917	30932474
DeepCCS	[M+Na]+	202.208	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid	NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O	4381.7	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid	NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O	3001.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid	NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O	3717.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3572.2	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3034.8	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	5463.4	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3437.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3051.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5705.2	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	3755.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	3071.5	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	5373.5	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3560.2	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3165.3	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	5613.4	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3576.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3120.9	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TMS,isomer #5	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5569.7	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3652.9	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3010.9	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4946.6	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	3496.6	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	3068.6	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	5307.4	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3500.4	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3089.5	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5287.2	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3602.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3114.6	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4937.3	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3663.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3059.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5088.1	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #6	C[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3515.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #6	C[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3178.9	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TMS,isomer #6	C[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	5409.9	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3543.6	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3040.8	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4543.1	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3583.8	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3042.5	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4730.6	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3489.8	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3107.0	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	5162.2	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3591.4	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3232.7	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #4	C[Si](C)(C)N(C(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4502.8	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3556.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3141.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4685.1	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	3558.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	3189.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	4174.0	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3511.4	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3106.2	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4351.1	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #3	C[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3568.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #3	C[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3278.2	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,5TMS,isomer #3	C[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4314.3	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3546.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3261.1	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	4024.7	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3947.8	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3395.8	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	5473.5	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3846.0	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3439.1	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5668.0	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	4098.9	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	3393.8	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	5207.2	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3951.2	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3511.7	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	5553.9	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3944.8	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3449.3	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5538.4	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4165.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3536.1	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4912.5	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	4059.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	3634.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1	5341.5	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4059.1	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3609.3	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5344.0	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4160.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3657.3	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4860.5	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4179.8	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3574.4	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5013.4	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4096.2	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3679.6	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	5404.6	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4246.5	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3788.1	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4578.0	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4251.9	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3745.8	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4742.9	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4214.5	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3831.3	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5254.2	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4344.7	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3942.3	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4547.9	Standard polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=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	4285.8	Semi standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=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	3834.0	Standard non polar	33892256
(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(C(=O)COCC(C1=CC=CC=C1)C1=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	4691.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3912000000-9cfb190c1213e538a188	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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

4982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5167

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 (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid (HMDB0257522)

MOL for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D MOL for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D SDF for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D-SDF for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

PDB for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D PDB for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

SMILES for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

INCHI for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

Structure for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

3D Structure for HMDB0257522 ((2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra