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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:09:11 UTC

Update Date

2021-09-26 23:10:21 UTC

HMDB ID

HMDB0255505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

M8-Nelfinavir

Description

Nelfinavir Hydroxy-tert-butylamide, also known as m8-nelfinavir, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on Nelfinavir Hydroxy-tert-butylamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). M8-nelfinavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically M8-Nelfinavir 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


  Mrv1652309112117092D          

 41 44  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END

HMDB0255506
     RDKit          3D
Nelfinavir Hydroxy-tert-butylamide
 86 89  0  0  0  0  0  0  0  0999 V2000
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   -5.4036    1.1814   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    1.3667   -3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    0.4935   -3.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    2.4477   -4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3110    1.1389   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5559    2.3377   -2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.6718   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.8052   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5183    5.5117   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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  8  2  1  0
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 39 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
M  END


  Mrv1652309112117092D          

 41 44  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255505

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=CC=C1O)C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)

> <INCHI_KEY>
SLEPDNKZXLVSOH-UHFFFAOYSA-N

> <FORMULA>
C32H45N3O5S

> <MOLECULAR_WEIGHT>
583.79

> <EXACT_MASS>
583.307992735

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.09246773192383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-2-{2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl}-decahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.6860508162920023

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.540358303377005

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.309709752722323

> <JCHEM_PKA_STRONGEST_BASIC>
8.069510646399584

> <JCHEM_POLAR_SURFACE_AREA>
122.13000000000001

> <JCHEM_REFRACTIVITY>
164.21820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-2-{2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl}-octahydro-1H-isoquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255506
     RDKit          3D
Nelfinavir Hydroxy-tert-butylamide
 86 89  0  0  0  0  0  0  0  0999 V2000
   -5.5566    0.0928   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    1.1814   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    1.3667   -3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    0.4935   -3.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    2.4477   -4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    3.3338   -4.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    3.1485   -3.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    2.0696   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    1.9210   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    3.0091   -1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.7757   -0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.7719    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.3025    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.4382    1.8673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.8344    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    1.2721    4.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    0.7872    5.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313   -0.1198    5.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -0.5461    4.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -0.0724    3.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.1626   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.4659   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -0.1334    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -1.0080    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -2.3744    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -3.1975    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -4.6806    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -5.3701    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -4.7146    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -3.8143   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.8023   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.4561    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.5275    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.6963   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.1389   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.3649   -0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    2.5248   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    2.9760   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    2.3377   -2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.6718   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.8052   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843   -0.0152   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    0.3979   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -0.8907   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5536   -0.2992   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    2.5547   -5.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    4.1718   -5.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    3.8520   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.1684   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.7860    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.2338    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.6995    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.9831    4.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    1.0912    6.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.5211    6.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955   -1.2607    4.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115   -0.4169    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.0697   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.5349   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    0.8787    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.5142    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.5120    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -2.7312   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -2.9762    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -4.9823   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.0046    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -6.4669    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.2926    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -4.1508    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -5.5233    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -4.4743   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661   -3.3690   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -2.6390   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -0.9987   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -1.6606    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -0.0864    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.0060    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    2.3403   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    4.0282   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    2.8684   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    2.6133   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    1.2706   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    3.0193   -2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.8298    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    3.3656   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    5.5117   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
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 15 16  2  0
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 34 35  2  0
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 37 38  1  0
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  8  2  1  0
 20 15  1  0
 33 24  1  0
 31 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
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 39 82  1  0
 39 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.565 -10.986   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.105 -13.654   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   12   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0255506
HETATM    1  C1  UNL     1      -5.557   0.093  -1.623  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.404   1.181  -2.613  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.350   1.367  -3.625  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.397   0.493  -3.747  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.209   2.448  -4.505  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.165   3.334  -4.404  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.238   3.149  -3.413  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.362   2.070  -2.520  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.287   1.921  -1.565  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.683   3.009  -1.210  1.00  0.00           O  
HETATM   11  N1  UNL     1      -2.795   0.776  -0.965  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.687   0.772   0.011  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.268   0.303   1.331  1.00  0.00           C  
HETATM   14  S1  UNL     1      -3.602   1.438   1.867  1.00  0.00           S  
HETATM   15  C11 UNL     1      -4.234   0.834   3.415  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.679   1.272   4.603  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.188   0.787   5.781  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.231  -0.120   5.798  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.772  -0.546   4.622  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.277  -0.072   3.434  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.607  -0.163  -0.408  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.135  -1.466  -0.501  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.545  -0.133   0.552  1.00  0.00           C  
HETATM   24  N2  UNL     1       1.627  -1.008   0.145  1.00  0.00           N  
HETATM   25  C19 UNL     1       1.323  -2.374   0.208  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.452  -3.197   0.699  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.256  -4.681   0.530  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.355  -5.370   1.320  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.690  -4.715   1.140  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.755  -3.814  -0.063  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.668  -2.802  -0.138  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.060  -1.456   0.426  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.910  -0.528   0.436  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.174   0.696  -0.412  1.00  0.00           C  
HETATM   35  O4  UNL     1       2.311   1.139  -1.199  1.00  0.00           O  
HETATM   36  N3  UNL     1       4.434   1.365  -0.317  1.00  0.00           N  
HETATM   37  C29 UNL     1       4.729   2.525  -1.092  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.151   2.976  -0.802  1.00  0.00           C  
HETATM   39  C31 UNL     1       4.556   2.338  -2.565  1.00  0.00           C  
HETATM   40  C32 UNL     1       3.809   3.672  -0.637  1.00  0.00           C  
HETATM   41  O5  UNL     1       4.115   4.805  -1.409  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.684  -0.015  -1.471  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.246   0.398  -0.581  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.237  -0.891  -1.937  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.554  -0.299  -3.173  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.959   2.555  -5.270  1.00  0.00           H  
HETATM   47  H6  UNL     1      -5.079   4.172  -5.105  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.406   3.852  -3.330  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.148  -0.168  -1.178  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.287   1.786   0.163  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.535   0.234   2.141  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.725  -0.700   1.200  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.861   1.983   4.607  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.799   1.091   6.741  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.653  -0.521   6.714  1.00  0.00           H  
HETATM   56  H15 UNL     1      -6.595  -1.261   4.634  1.00  0.00           H  
HETATM   57  H16 UNL     1      -5.711  -0.417   2.521  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.201   0.070  -1.423  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.618  -1.535  -1.355  1.00  0.00           H  
HETATM   60  H19 UNL     1       0.966   0.879   0.685  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.225  -0.514   1.552  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.431  -2.512   0.858  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.077  -2.731  -0.835  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.719  -2.976   1.757  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.270  -4.982  -0.527  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.289  -5.005   0.995  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.376  -6.467   1.093  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.079  -5.293   2.398  1.00  0.00           H  
HETATM   69  H28 UNL     1       5.030  -4.151   2.032  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.440  -5.523   0.973  1.00  0.00           H  
HETATM   71  H30 UNL     1       4.685  -4.474  -0.967  1.00  0.00           H  
HETATM   72  H31 UNL     1       5.766  -3.369  -0.089  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.315  -2.639  -1.176  1.00  0.00           H  
HETATM   74  H33 UNL     1       4.920  -0.999  -0.109  1.00  0.00           H  
HETATM   75  H34 UNL     1       4.430  -1.661   1.456  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.855  -0.086   1.482  1.00  0.00           H  
HETATM   77  H36 UNL     1       5.185   1.006   0.342  1.00  0.00           H  
HETATM   78  H37 UNL     1       6.622   2.340  -0.037  1.00  0.00           H  
HETATM   79  H38 UNL     1       6.180   4.028  -0.480  1.00  0.00           H  
HETATM   80  H39 UNL     1       6.771   2.868  -1.739  1.00  0.00           H  
HETATM   81  H40 UNL     1       5.491   2.613  -3.090  1.00  0.00           H  
HETATM   82  H41 UNL     1       4.345   1.271  -2.852  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.768   3.019  -2.978  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.985   3.830   0.440  1.00  0.00           H  
HETATM   85  H44 UNL     1       2.769   3.366  -0.822  1.00  0.00           H  
HETATM   86  H45 UNL     1       4.518   5.512  -0.846  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   45
CONECT    5    6    6   46
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   49
CONECT   12   13   21   50
CONECT   13   14   51   52
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   19   55
CONECT   19   20   20   56
CONECT   20   57
CONECT   21   22   23   58
CONECT   22   59
CONECT   23   24   60   61
CONECT   24   25   33
CONECT   25   26   62   63
CONECT   26   27   31   64
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32   73
CONECT   32   33   74   75
CONECT   33   34   76
CONECT   34   35   35   36
CONECT   36   37   77
CONECT   37   38   39   40
CONECT   38   78   79   80
CONECT   39   81   82   83
CONECT   40   41   84   85
CONECT   41   86
END

HMDB0255506
     RDKit          3D
Nelfinavir Hydroxy-tert-butylamide
 86 89  0  0  0  0  0  0  0  0999 V2000
   -5.5566    0.0928   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    1.1814   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    1.3667   -3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    0.4935   -3.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091    2.4477   -4.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    3.3338   -4.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    3.1485   -3.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    2.0696   -2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    1.9210   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    3.0091   -1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.7757   -0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    0.7719    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.3025    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.4382    1.8673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.8344    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    1.2721    4.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    0.7872    5.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313   -0.1198    5.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722   -0.5461    4.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -0.0724    3.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.1626   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.4659   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -0.1334    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -1.0080    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -2.3744    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -3.1975    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -4.6806    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -5.3701    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -4.7146    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -3.8143   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.8023   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.4561    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.5275    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.6963   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.1389   -1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.3649   -0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    2.5248   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    2.9760   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    2.3377   -2.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.6718   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.8052   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843   -0.0152   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    0.3979   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -0.8907   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5536   -0.2992   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    2.5547   -5.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    4.1718   -5.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    3.8520   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.1684   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.7860    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.2338    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -0.6995    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.9831    4.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    1.0912    6.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.5211    6.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955   -1.2607    4.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115   -0.4169    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.0697   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.5349   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    0.8787    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.5142    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.5120    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -2.7312   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -2.9762    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -4.9823   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.0046    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -6.4669    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.2926    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -4.1508    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -5.5233    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -4.4743   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661   -3.3690   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -2.6390   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -0.9987   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -1.6606    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -0.0864    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.0060    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    2.3403   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    4.0282   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    2.8684   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    2.6133   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    1.2706   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    3.0193   -2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.8298    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    3.3656   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    5.5117   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
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 12 21  1  0
 21 22  1  0
 21 23  1  0
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 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
  8  2  1  0
 20 15  1  0
 33 24  1  0
 31 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 11 49  1  0
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 31 73  1  0
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 36 77  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
m8-Nelfinavir	MeSH

Chemical Formula

C₃₂H₄₅N₃O₅S

Average Molecular Weight

583.79

Monoisotopic Molecular Weight

583.307992735

IUPAC Name

N-(1-hydroxy-2-methylpropan-2-yl)-2-{2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl}-decahydroisoquinoline-3-carboxamide

Traditional Name

N-(1-hydroxy-2-methylpropan-2-yl)-2-{2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl}-octahydro-1H-isoquinoline-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC1=C(C=CC=C1O)C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO

InChI Identifier

InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)

InChI Key

SLEPDNKZXLVSOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Piperidinecarboxamide
2-piperidinecarboxamide
Benzoic acid or derivatives
Benzamide
Toluamide
O-toluamide
Thiophenol ether
O-cresol
Benzoyl
Aryl thioether
Alkylarylthioether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Piperidine
Monocyclic benzene moiety
1,2-aminoalcohol
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Secondary carboxylic acid amide
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Thioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Amine
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.57	ALOGPS
logP	3.69	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.22 m³·mol⁻¹	ChemAxon
Polarizability	65.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.417	30932474
DeepCCS	[M-H]-	221.022	30932474
DeepCCS	[M-2H]-	253.905	30932474
DeepCCS	[M+Na]+	229.33	30932474
AllCCS	[M+H]+	237.1	32859911
AllCCS	[M+H-H2O]+	236.1	32859911
AllCCS	[M+NH4]+	238.0	32859911
AllCCS	[M+Na]+	238.3	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	217.9	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
M8-Nelfinavir,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO	4682.7	Semi standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO	4099.7	Standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO	6175.4	Standard polar	33892256
M8-Nelfinavir,1TMS,isomer #2	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C	4652.0	Semi standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #2	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C	4063.8	Standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #2	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C	6241.9	Standard polar	33892256
M8-Nelfinavir,1TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C	4688.2	Semi standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C	4128.1	Standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #3	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C	6161.4	Standard polar	33892256
M8-Nelfinavir,1TMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C	4569.0	Semi standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C	4088.3	Standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C	6288.6	Standard polar	33892256
M8-Nelfinavir,1TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C	4595.9	Semi standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C	4216.2	Standard non polar	33892256
M8-Nelfinavir,1TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C	6286.5	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C	4591.3	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C	4081.3	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C	5922.2	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C	4476.4	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C	4207.7	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C	6085.2	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C	4617.0	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C	4140.9	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C	5839.5	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C	4475.3	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C	4067.4	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C	5977.4	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C	4535.1	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C	4222.3	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C	5978.9	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C	4566.4	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C	4107.5	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C	5902.1	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C)[Si](C)(C)C	4493.5	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C)[Si](C)(C)C	4087.8	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C)[Si](C)(C)C	6032.7	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #7	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C	4517.8	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #7	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C	4192.6	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #7	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C	6010.8	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #8	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4488.4	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #8	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4104.8	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #8	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	5950.2	Standard polar	33892256
M8-Nelfinavir,2TMS,isomer #9	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4531.1	Semi standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #9	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4242.0	Standard non polar	33892256
M8-Nelfinavir,2TMS,isomer #9	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	5975.5	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C	4547.6	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C	4118.4	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C	5557.6	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4451.1	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4214.0	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5738.2	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C)[Si](C)(C)C	4453.1	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C)[Si](C)(C)C	4068.3	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C)[Si](C)(C)C	5711.6	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C	4494.7	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C	4213.3	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C	5686.8	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4440.2	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4087.8	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	5615.0	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #5	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4511.2	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #5	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	4256.6	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #5	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C	5625.0	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C	4429.8	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C	4186.3	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)[Si](C)(C)C	5770.6	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #7	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4441.6	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #7	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4109.9	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #7	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5667.4	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #8	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4476.6	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #8	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4228.6	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #8	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5657.8	Standard polar	33892256
M8-Nelfinavir,3TMS,isomer #9	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4463.2	Semi standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #9	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4216.2	Standard non polar	33892256
M8-Nelfinavir,3TMS,isomer #9	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5792.6	Standard polar	33892256
M8-Nelfinavir,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4449.9	Semi standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4095.5	Standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5326.4	Standard polar	33892256
M8-Nelfinavir,4TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4498.1	Semi standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4241.9	Standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #2	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5313.4	Standard polar	33892256
M8-Nelfinavir,4TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4432.4	Semi standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4196.0	Standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #3	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5464.0	Standard polar	33892256
M8-Nelfinavir,4TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4428.6	Semi standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4194.1	Standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #4	CC1=C(O[Si](C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5391.8	Standard polar	33892256
M8-Nelfinavir,4TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4453.7	Semi standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4224.1	Standard non polar	33892256
M8-Nelfinavir,4TMS,isomer #5	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5410.1	Standard polar	33892256
M8-Nelfinavir,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO	4919.0	Semi standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO	4305.2	Standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO	6202.0	Standard polar	33892256
M8-Nelfinavir,1TBDMS,isomer #2	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C	4858.4	Semi standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #2	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C	4281.1	Standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #2	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C	6260.8	Standard polar	33892256
M8-Nelfinavir,1TBDMS,isomer #3	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C	4892.1	Semi standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #3	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C	4331.9	Standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #3	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C	6203.1	Standard polar	33892256
M8-Nelfinavir,1TBDMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C(C)(C)C	4831.1	Semi standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C(C)(C)C	4278.7	Standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #4	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C(C)(C)C	6291.3	Standard polar	33892256
M8-Nelfinavir,1TBDMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C	4818.0	Semi standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C	4406.6	Standard non polar	33892256
M8-Nelfinavir,1TBDMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C	6275.1	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C	5014.7	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C	4432.2	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C	5956.9	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4934.7	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4530.9	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #10	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6055.7	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C	5037.9	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C	4484.2	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C	5883.8	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C(C)(C)C	4951.0	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C(C)(C)C	4390.0	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)[Si](C)(C)C(C)(C)C	5996.0	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C	4965.6	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C	4571.4	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C	5976.7	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4974.2	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4466.3	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #5	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5934.1	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4944.2	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4450.0	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #6	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6040.0	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #7	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4938.1	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #7	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4553.4	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #7	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6000.0	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #8	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4942.1	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #8	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4436.5	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #8	CC1=C(O)C=CC=C1C(=O)N(C(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5969.9	Standard polar	33892256
M8-Nelfinavir,2TBDMS,isomer #9	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4962.5	Semi standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #9	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4597.6	Standard non polar	33892256
M8-Nelfinavir,2TBDMS,isomer #9	CC1=C(O)C=CC=C1C(=O)NC(CSC1=CC=CC=C1)C(O)CN1CC2CCCCC2CC1C(=O)N(C(C)(C)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5968.7	Standard polar	33892256

Spectra

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

22547199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75213036

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 M8-Nelfinavir (HMDB0255505)

MOL for HMDB0255505 (M8-Nelfinavir)

3D MOL for HMDB0255505 (M8-Nelfinavir)

3D SDF for HMDB0255505 (M8-Nelfinavir)

3D-SDF for HMDB0255505 (M8-Nelfinavir)

PDB for HMDB0255505 (M8-Nelfinavir)

3D PDB for HMDB0255505 (M8-Nelfinavir)

SMILES for HMDB0255505 (M8-Nelfinavir)

INCHI for HMDB0255505 (M8-Nelfinavir)

Structure for HMDB0255505 (M8-Nelfinavir)

3D Structure for HMDB0255505 (M8-Nelfinavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized