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Showing metabocard for N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan (HMDB0257370)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:18:20 UTC
Update Date2021-09-26 23:13:40 UTC
HMDB IDHMDB0257370
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan
Description2-[({2-[(1-{[(benzyloxy)(hydroxy)methylidene]amino}-2-phenylethyl)(hydroxy)phosphoryl]cyclopentyl}(hydroxy)methylidene)amino]-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-[({2-[(1-{[(benzyloxy)(hydroxy)methylidene]amino}-2-phenylethyl)(hydroxy)phosphoryl]cyclopentyl}(hydroxy)methylidene)amino]-3-(1H-indol-3-yl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-({(1s,2r)-2-[(s)-[(1r)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-l-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)


  Mrv1652309112120182D          

 44 48  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)

HMDB0257370
     RDKit          3D
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydrox...
 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.4020    0.6697   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1830   -1.0366   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 76  1  0
 41 77  1  0
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 44 80  1  0
M  END
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3D SDF for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)


  Mrv1652309112120182D          

 44 48  0  0  0  0            999 V2000
   -2.0247   -5.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -5.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -4.7297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3074   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -5.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -6.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -6.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -8.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -9.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -9.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -8.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 21 26  1  0  0  0  0
  6 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 33 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257370

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCC1P(O)(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)

> <INCHI_KEY>
IMPJIKIXNAGRCR-UHFFFAOYSA-N

> <FORMULA>
C33H36N3O7P

> <MOLECULAR_WEIGHT>
617.639

> <EXACT_MASS>
617.229087509

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.54650539174648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl)(hydroxy)phosphoryl]cyclopentyl}formamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.696241479333333

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.109959272958016

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4744231914333232

> <JCHEM_PKA_STRONGEST_BASIC>
-1.258959515424129

> <JCHEM_POLAR_SURFACE_AREA>
157.82

> <JCHEM_REFRACTIVITY>
164.1247

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(hydroxy)phosphoryl)cyclopentyl]formamido}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)

HMDB0257370
     RDKit          3D
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydrox...
 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.4020    0.6697   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    0.5969   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -0.2685   -0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -1.0366   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.9728    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672   -3.2100    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -3.5043    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714   -4.7972    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -5.9157    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -5.6023    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -4.2594    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.0894   -0.5753 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2778    0.4297    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.3834   -1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.9650   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.1863   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.6399   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.5859   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.2745   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.0850   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.1952    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.2391   -0.6119 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.3819    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    0.6354   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093    0.9293    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    0.8512    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881    1.3559    2.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.8157    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    2.5223    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778    2.8761   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    2.6565   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164    1.9283   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    1.5330    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.1877    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.7015    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -1.9014    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    1.5578    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752    2.5511    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    3.3154    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619    3.2796    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3895    3.9078    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3691    4.6017   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2426    4.7118   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    4.0152   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -1.1211   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -1.7719   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -1.4114    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -2.0047    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7935   -2.7014    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5325   -5.0071    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -6.8917    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -6.3986    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -4.1017    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.1457   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.4211   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.8912    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -2.8909   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -3.5145   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.9563   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.7480   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.3638   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    0.4631   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.4819   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    0.8511    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.4421   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -0.2520   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    0.5410    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    1.4233    3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2956    2.6354    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8814    3.5791   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249    2.9648   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990    1.5997   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714   -2.8007    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    3.3716    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    2.6653    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2133    2.6461    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4078    3.7533    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389    5.2154   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    5.2652   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187    4.0982   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  2  0
 34 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 11  6  1  0
 19 15  1  0
 33 25  1  0
 44 39  1  0
 33 28  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END
Download

PDB for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.779  -9.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.779  -8.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.410  -8.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.315 -10.075   0.000  0.00  0.00           C+0
HETATM    6  P   UNK     0       0.130  -8.829   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       0.130 -10.369   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.670  -8.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.440  -7.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.980  -7.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.750  -6.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.290  -6.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.060  -7.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.290  -8.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.750  -8.829   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.440 -10.163   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.670 -11.496   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.130 -11.496   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.440 -12.830   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.980 -12.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.750 -14.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.290 -14.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.060 -15.497   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.290 -16.831   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.750 -16.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.980 -15.497   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.130  -7.289   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.411  -1.724   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.393  -3.509   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8   27                                             
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    6                                                            
CONECT   28    3   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   33                                                  
CONECT   42   31   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END
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3D PDB for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)

COMPND    HMDB0257370
HETATM    1  O1  UNL     1      -6.402   0.670  -0.388  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.333   0.597  -0.197  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.175  -0.268  -0.441  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.183  -1.037  -0.665  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.944  -1.973   0.585  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.767  -3.210   0.386  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.029  -3.504   0.361  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.471  -4.797   0.349  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.571  -5.916   0.375  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.228  -5.602   0.419  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.845  -4.259   0.428  1.00  0.00           C  
HETATM   12  P1  UNL     1      -1.590   0.089  -0.575  1.00  0.00           P  
HETATM   13  O2  UNL     1      -1.278   0.430   0.838  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.788   1.383  -1.575  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.340  -0.965  -1.286  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.079  -2.186  -0.468  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.327  -2.640  -1.133  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.785  -1.586  -2.077  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.947  -0.275  -1.561  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.800   0.085  -0.335  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.366   0.195   0.799  1.00  0.00           O  
HETATM   22  N2  UNL     1       3.110   0.239  -0.612  1.00  0.00           N  
HETATM   23  C16 UNL     1       4.093   0.382   0.447  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.379   0.635  -0.198  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.509   0.929   0.754  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.605   0.851   2.097  1.00  0.00           C  
HETATM   27  N3  UNL     1       7.788   1.356   2.468  1.00  0.00           N  
HETATM   28  C20 UNL     1       8.496   1.816   1.426  1.00  0.00           C  
HETATM   29  C21 UNL     1       9.634   2.522   1.153  1.00  0.00           C  
HETATM   30  C22 UNL     1       9.978   2.876  -0.009  1.00  0.00           C  
HETATM   31  C23 UNL     1       9.307   2.656  -1.190  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.116   1.928  -0.910  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.687   1.533   0.311  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.116  -1.188   0.827  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.057  -1.702   1.337  1.00  0.00           O  
HETATM   36  O6  UNL     1       5.155  -1.901   0.571  1.00  0.00           O  
HETATM   37  O7  UNL     1      -4.429   1.558   0.645  1.00  0.00           O  
HETATM   38  C27 UNL     1      -4.875   2.551   1.349  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.020   3.315   0.653  1.00  0.00           C  
HETATM   40  C29 UNL     1      -7.262   3.280   1.390  1.00  0.00           C  
HETATM   41  C30 UNL     1      -8.389   3.908   0.965  1.00  0.00           C  
HETATM   42  C31 UNL     1      -8.369   4.602  -0.186  1.00  0.00           C  
HETATM   43  C32 UNL     1      -7.243   4.712  -0.983  1.00  0.00           C  
HETATM   44  C33 UNL     1      -6.062   4.015  -0.504  1.00  0.00           C  
HETATM   45  H1  UNL     1      -5.136  -1.121  -1.076  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.064  -1.772  -1.521  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.691  -1.411   1.347  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.083  -2.005   1.047  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.793  -2.701   0.336  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.533  -5.007   0.342  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.823  -6.892   0.359  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.417  -6.399   0.429  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.800  -4.102   0.566  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.211   1.146  -2.396  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.682  -1.421  -2.258  1.00  0.00           H  
HETATM   56  H12 UNL     1       0.226  -1.891   0.553  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.759  -2.891  -0.593  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.006  -3.514  -1.759  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.027  -2.956  -0.429  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.464  -1.748  -3.096  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.903  -1.364  -1.967  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.038   0.463  -2.279  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.460   0.482  -1.552  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.806   0.851   1.313  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.310   1.442  -0.953  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.841  -0.252  -0.785  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.819   0.541   2.720  1.00  0.00           H  
HETATM   68  H24 UNL     1       8.206   1.423   3.419  1.00  0.00           H  
HETATM   69  H25 UNL     1      10.296   2.635   2.064  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.881   3.579  -0.142  1.00  0.00           H  
HETATM   71  H27 UNL     1       9.525   2.965  -2.154  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.499   1.600  -1.802  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.271  -2.801   0.169  1.00  0.00           H  
HETATM   74  H30 UNL     1      -4.005   3.372   1.044  1.00  0.00           H  
HETATM   75  H31 UNL     1      -4.997   2.665   2.381  1.00  0.00           H  
HETATM   76  H32 UNL     1      -7.213   2.646   2.358  1.00  0.00           H  
HETATM   77  H33 UNL     1      -9.408   3.753   1.521  1.00  0.00           H  
HETATM   78  H34 UNL     1      -9.239   5.215  -0.511  1.00  0.00           H  
HETATM   79  H35 UNL     1      -7.248   5.265  -1.837  1.00  0.00           H  
HETATM   80  H36 UNL     1      -5.219   4.098  -1.137  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4   45
CONECT    4    5   12   46
CONECT    5    6   47   48
CONECT    6    7    7   11
CONECT    7    8   49
CONECT    8    9    9   50
CONECT    9   10   51
CONECT   10   11   11   52
CONECT   11   53
CONECT   12   13   13   14   15
CONECT   14   54
CONECT   15   16   19   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62
CONECT   20   21   21   22
CONECT   22   23   63
CONECT   23   24   34   64
CONECT   24   25   65   66
CONECT   25   26   26   33
CONECT   26   27   67
CONECT   27   28   68
CONECT   28   29   29   33
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   32   71
CONECT   32   33   33   72
CONECT   34   35   35   36
CONECT   36   73
CONECT   37   38
CONECT   38   39   74   75
CONECT   39   40   40   44
CONECT   40   41   76
CONECT   41   42   42   77
CONECT   42   43   78
CONECT   43   44   44   79
CONECT   44   80
END
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SMILES for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)

OC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCC1P(O)(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
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INCHI for HMDB0257370 (N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan)

InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[({2-[(1-{[(benzyloxy)(hydroxy)methylidene]amino}-2-phenylethyl)(hydroxy)phosphoryl]cyclopentyl}(hydroxy)methylidene)amino]-3-(1H-indol-3-yl)propanoateGenerator
Chemical FormulaC33H36N3O7P
Average Molecular Weight617.639
Monoisotopic Molecular Weight617.229087509
IUPAC Name2-({2-[(1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl)(hydroxy)phosphoryl]cyclopentyl}formamido)-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-{[2-(1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(hydroxy)phosphoryl)cyclopentyl]formamido}-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCC1P(O)(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)
InChI KeyIMPJIKIXNAGRCR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Indolyl carboxylic acid derivative
  • Benzyloxycarbonyl
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Benzenoid
  • Carbamic acid ester
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organophosphorus compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.06ALOGPS
logP4.7ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area157.82 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity164.12 m³·mol⁻¹ChemAxon
Polarizability63.55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-256.21930932474
DeepCCS[M+Na]+231.09430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-TryptophanOC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCC1P(O)(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C16207.5Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-TryptophanOC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCC1P(O)(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C13887.8Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-TryptophanOC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCC1P(O)(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C15379.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14969.2Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14477.7Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C16152.8Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #10C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O5004.7Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #10C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O4547.0Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #10C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O6650.4Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C15113.6Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14424.7Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C16606.0Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5000.7Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4465.1Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6613.7Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4995.7Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4481.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C6513.7Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #5C[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C5026.4Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #5C[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4560.6Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #5C[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C6235.3Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #6C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5007.3Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #6C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4540.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #6C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C6278.9Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #7C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O5094.8Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #7C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4505.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #7C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O6296.8Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #8C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O5058.2Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #8C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4510.8Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #8C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O6741.2Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #9C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)P(=O)(O)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O5086.0Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #9C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)P(=O)(O)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4520.7Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TMS,isomer #9C[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)P(=O)(O)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O6661.9Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14955.1Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14430.1Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C15917.4Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #10C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4967.6Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #10C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O4537.0Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #10C[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O6317.2Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4900.4Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4498.5Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5895.6Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4925.8Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4506.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C5838.7Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4966.3Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4453.6Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6286.4Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4963.7Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4464.7Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C6197.8Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4928.0Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4512.8Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C6183.3Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #7C[Si](C)(C)OP(=O)(C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4958.6Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #7C[Si](C)(C)OP(=O)(C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4559.7Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #7C[Si](C)(C)OP(=O)(C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C5958.0Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #8C[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C5012.0Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #8C[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C4517.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #8C[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C5989.8Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #9C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4970.1Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #9C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C4509.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,3TMS,isomer #9C[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C6034.9Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C15411.6Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14792.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C16234.4Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O5465.8Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O4867.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O6535.9Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C15481.3Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C14750.3Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C16512.7Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C5433.0Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4812.9Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6518.1Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C5451.6Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4829.6Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6433.2Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C5467.2Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4862.2Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(C1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)C(CC1=CC=CC=C1)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6298.6Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5406.3Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C4831.4Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C6332.4Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5453.6Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O4783.3Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OP(=O)(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O6347.6Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5456.9Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O4798.5Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC1P(=O)(O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O6615.1Standard polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)P(=O)(O)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O5505.3Semi standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)P(=O)(O)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O4820.4Standard non polar33892256
N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N(C(=O)OCC1=CC=CC=C1)C(CC1=CC=CC=C1)P(=O)(O)C1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O6548.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-({(1s,2r)-2-[(S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}-2-Phenylethyl](Hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-Tryptophan GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8136245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]