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Showing metabocard for Telinavir (HMDB0258791)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:32:10 UTC
Update Date2021-09-26 23:15:56 UTC
HMDB IDHMDB0258791
Secondary Accession NumbersNone
Metabolite Identification
Common NameTelinavir
DescriptionN-{4-[(tert-butyl-C-hydroxycarbonimidoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediimidic acid belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-{4-[(tert-butyl-C-hydroxycarbonimidoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Telinavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Telinavir 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 HMDB0258791 (Telinavir)


  Mrv1652309112122322D          

 44 46  0  0  0  0            999 V2000
    2.9487   -9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0258791 (Telinavir)

HMDB0258791
     RDKit          3D
Telinavir
 88 90  0  0  0  0  0  0  0  0999 V2000
   -4.1129   -2.0305    3.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0258791 (Telinavir)


  Mrv1652309112122322D          

 44 46  0  0  0  0            999 V2000
    2.9487   -9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -9.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874  -10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -9.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -9.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465  -10.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228  -11.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787  -11.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551  -12.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755  -12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196  -11.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433  -10.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142   -9.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -9.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497  -10.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615   -8.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -8.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -7.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969   -9.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647   -7.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -8.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3033   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7065   -8.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2388   -9.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -9.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8356  -10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -9.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842  -10.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046  -10.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401  -11.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164  -11.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928  -12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764  -11.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565  -12.2566    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 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
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
  7 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258791

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)

> <INCHI_KEY>
ZILOOGIOHVCEKS-UHFFFAOYSA-N

> <FORMULA>
C33H44N6O5

> <MOLECULAR_WEIGHT>
604.752

> <EXACT_MASS>
604.337318541

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.69339809581425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(tert-butylcarbamoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4822923020000003

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.218622531574773

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590044772701333

> <JCHEM_PKA_STRONGEST_BASIC>
0.5929095557533681

> <JCHEM_POLAR_SURFACE_AREA>
166.75

> <JCHEM_REFRACTIVITY>
167.15120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(tert-butylcarbamoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-(quinolin-2-ylformamido)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258791 (Telinavir)

HMDB0258791
     RDKit          3D
Telinavir
 88 90  0  0  0  0  0  0  0  0999 V2000
   -4.1129   -2.0305    3.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -1.0718    3.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.3245    3.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.2640    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -0.3444    0.7541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -0.7182    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -1.4201   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -2.5545   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -1.6171   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.0360   -3.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -3.2969   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.2115   -3.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5521    1.7855   -2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    1.0062   -3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.2889   -3.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    1.5330   -4.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.9185   -0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.5596    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    2.2882    1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    1.3847    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    0.6030    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    0.4829    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    1.1637    2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    1.0721    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    1.7486    4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    2.5351    4.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.6285    4.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    1.9429    2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.0299    2.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.8978    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.6768   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    1.3077    0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    2.5861    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    3.6647    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    2.7183   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9643   -3.0880    3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3780   -2.3046   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -1.2385   -3.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -2.1646   -3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -2.2435   -3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558   -4.2091   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7453   -6.6168   -3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -4.5574   -3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.5432   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    1.7706   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.7316   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    2.0395   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -1.1002   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -0.4634   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    0.3151   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4962   -0.1249    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4618    1.6746    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5152    3.2307    4.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4254    3.1550   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8366    2.2534    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 86  1  0
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 44 88  1  0
M  END
Download

PDB for HMDB0258791 (Telinavir)

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       5.504 -17.178   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.377 -14.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.124 -16.674   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.415 -18.186   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.870 -18.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.034 -17.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.489 -18.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.780 -19.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.616 -20.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.907 -22.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.743 -23.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.288 -22.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.997 -21.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161 -20.203   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.653 -17.178   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      15.108 -17.682   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.399 -19.194   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.272 -16.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.981 -15.162   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.526 -14.658   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.362 -15.666   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.235 -13.146   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      17.728 -17.178   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.892 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.601 -14.658   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.347 -16.674   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      21.511 -15.666   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      22.966 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.130 -15.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.586 -15.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.877 -17.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.712 -18.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.257 -17.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.093 -18.690   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.638 -18.186   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.743 -16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.250 -19.194   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.795 -18.690   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       7.541 -20.707   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.377 -21.715   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.213 -22.723   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.369 -20.551   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.386 -22.879   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    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   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   27                                                       
CONECT   37    7                                                            
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END
Download

3D PDB for HMDB0258791 (Telinavir)

COMPND    HMDB0258791
HETATM    1  C1  UNL     1      -4.113  -2.031   3.934  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.341  -1.072   3.057  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.608   0.325   3.567  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.646  -1.264   1.600  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.915  -0.344   0.754  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.569  -0.718   0.280  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.639  -1.420  -1.040  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.396  -2.555  -0.925  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.296  -1.617  -1.667  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.375  -2.036  -3.109  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.080  -3.297  -3.374  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.435  -3.212  -3.625  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.204  -4.322  -3.890  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.598  -5.557  -3.905  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.231  -5.646  -3.653  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.482  -4.527  -3.391  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.380  -0.321  -1.693  1.00  0.00           N  
HETATM   18  C15 UNL     1       1.698  -0.174  -1.188  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.263  -1.200  -0.719  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.436   1.089  -1.178  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.552   1.786  -2.487  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.235   1.006  -3.541  1.00  0.00           C  
HETATM   23  N3  UNL     1       3.757  -0.289  -3.398  1.00  0.00           N  
HETATM   24  O3  UNL     1       3.380   1.533  -4.700  1.00  0.00           O  
HETATM   25  N4  UNL     1       3.783   0.919  -0.628  1.00  0.00           N  
HETATM   26  C19 UNL     1       4.169   1.560   0.562  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.322   2.288   1.148  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.518   1.385   1.107  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.461   0.603   0.508  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.726   0.483   1.086  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.986   1.164   2.253  1.00  0.00           C  
HETATM   32  C24 UNL     1       9.233   1.072   2.861  1.00  0.00           C  
HETATM   33  C25 UNL     1       9.494   1.749   4.022  1.00  0.00           C  
HETATM   34  C26 UNL     1       8.527   2.535   4.614  1.00  0.00           C  
HETATM   35  C27 UNL     1       7.293   2.629   4.017  1.00  0.00           C  
HETATM   36  C28 UNL     1       7.007   1.943   2.827  1.00  0.00           C  
HETATM   37  N5  UNL     1       5.817   2.030   2.246  1.00  0.00           N  
HETATM   38  C29 UNL     1      -3.491   0.898   0.396  1.00  0.00           C  
HETATM   39  O5  UNL     1      -2.801   1.677  -0.320  1.00  0.00           O  
HETATM   40  N6  UNL     1      -4.777   1.308   0.785  1.00  0.00           N  
HETATM   41  C30 UNL     1      -5.315   2.586   0.390  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.409   3.665   0.931  1.00  0.00           C  
HETATM   43  C32 UNL     1      -5.339   2.718  -1.118  1.00  0.00           C  
HETATM   44  C33 UNL     1      -6.734   2.776   0.864  1.00  0.00           C  
HETATM   45  H1  UNL     1      -3.964  -3.088   3.655  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.777  -1.849   4.974  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.195  -1.733   3.893  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.254  -1.333   3.205  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.042   1.075   2.955  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.668   0.561   3.641  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.185   0.458   4.600  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.730  -1.213   1.406  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.367  -2.326   1.365  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.142  -1.348   1.083  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.965   0.214   0.226  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.209  -0.740  -1.741  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.369  -2.393  -1.019  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.378  -2.305  -1.141  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.818  -1.238  -3.724  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.673  -2.165  -3.466  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.958  -2.244  -3.621  1.00  0.00           H  
HETATM   62  H18 UNL     1      -4.256  -4.209  -4.080  1.00  0.00           H  
HETATM   63  H19 UNL     1      -3.214  -6.420  -4.116  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.745  -6.617  -3.662  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.581  -4.557  -3.191  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.068   0.543  -2.079  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.881   1.771  -0.492  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.094   2.732  -2.351  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.528   2.039  -2.832  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.111  -1.100  -3.324  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.780  -0.463  -3.366  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.464   0.315  -1.124  1.00  0.00           H  
HETATM   73  H29 UNL     1       6.273   0.066  -0.403  1.00  0.00           H  
HETATM   74  H30 UNL     1       8.496  -0.125   0.642  1.00  0.00           H  
HETATM   75  H31 UNL     1       9.971   0.455   2.385  1.00  0.00           H  
HETATM   76  H32 UNL     1      10.462   1.675   4.489  1.00  0.00           H  
HETATM   77  H33 UNL     1       8.760   3.065   5.543  1.00  0.00           H  
HETATM   78  H34 UNL     1       6.515   3.231   4.448  1.00  0.00           H  
HETATM   79  H35 UNL     1      -5.382   0.700   1.363  1.00  0.00           H  
HETATM   80  H36 UNL     1      -3.998   3.322   1.882  1.00  0.00           H  
HETATM   81  H37 UNL     1      -4.951   4.629   1.052  1.00  0.00           H  
HETATM   82  H38 UNL     1      -3.569   3.815   0.219  1.00  0.00           H  
HETATM   83  H39 UNL     1      -6.185   3.380  -1.429  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.425   3.155  -1.521  1.00  0.00           H  
HETATM   85  H41 UNL     1      -5.498   1.717  -1.570  1.00  0.00           H  
HETATM   86  H42 UNL     1      -6.959   3.840   0.992  1.00  0.00           H  
HETATM   87  H43 UNL     1      -7.478   2.333   0.152  1.00  0.00           H  
HETATM   88  H44 UNL     1      -6.837   2.253   1.823  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   48
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   38
CONECT    6    7   54   55
CONECT    7    8    9   56
CONECT    8   57
CONECT    9   10   17   58
CONECT   10   11   59   60
CONECT   11   12   12   16
CONECT   12   13   61
CONECT   13   14   14   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   65
CONECT   17   18   66
CONECT   18   19   19   20
CONECT   20   21   25   67
CONECT   21   22   68   69
CONECT   22   23   24   24
CONECT   23   70   71
CONECT   25   26   72
CONECT   26   27   27   28
CONECT   28   29   29   37
CONECT   29   30   73
CONECT   30   31   31   74
CONECT   31   32   36
CONECT   32   33   33   75
CONECT   33   34   76
CONECT   34   35   35   77
CONECT   35   36   78
CONECT   36   37   37
CONECT   38   39   39   40
CONECT   40   41   79
CONECT   41   42   43   44
CONECT   42   80   81   82
CONECT   43   83   84   85
CONECT   44   86   87   88
END
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SMILES for HMDB0258791 (Telinavir)

CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(C)(C)C
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INCHI for HMDB0258791 (Telinavir)

InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-{4-[(tert-butyl-C-hydroxycarbonimidoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediimidateGenerator
Chemical FormulaC33H44N6O5
Average Molecular Weight604.752
Monoisotopic Molecular Weight604.337318541
IUPAC NameN-{4-[(tert-butylcarbamoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediamide
Traditional NameN-{4-[(tert-butylcarbamoyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-2-(quinolin-2-ylformamido)succinamide
CAS Registry NumberNot Available
SMILES
CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(C)(C)C
InChI Identifier
InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
InChI KeyZILOOGIOHVCEKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAsparagine and derivatives
Alternative Parents
Substituents
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Quinoline-2-carboxamide
  • Alpha-amino acid amide
  • Phenylbutylamine
  • Amphetamine or derivatives
  • Quinoline
  • Pyridine carboxylic acid or derivatives
  • 2-heteroaryl carboxamide
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Pyridine
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Urea
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP2.39ALOGPS
logP2.48ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.75 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity167.15 m³·mol⁻¹ChemAxon
Polarizability65.69 ųChemAxon
Number of Rings3ChemAxon
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+H]+234.83930932474
DeepCCS[M-H]-233.01430932474
DeepCCS[M-2H]-266.25730932474
DeepCCS[M+Na]+240.44530932474
AllCCS[M+H]+247.132859911
AllCCS[M+H-H2O]+246.132859911
AllCCS[M+NH4]+248.032859911
AllCCS[M+Na]+248.332859911
AllCCS[M-H]-231.632859911
AllCCS[M+Na-2H]-234.632859911
AllCCS[M+HCOO]-238.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TelinavirCC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(C)(C)C5488.3Standard polar33892256
TelinavirCC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(C)(C)C3299.3Standard non polar33892256
TelinavirCC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1)C(=O)NC(C)(C)C4992.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Telinavir,2TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4625.7Semi standard non polar33892256
Telinavir,2TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4234.6Standard non polar33892256
Telinavir,2TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C6197.3Standard polar33892256
Telinavir,2TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4578.1Semi standard non polar33892256
Telinavir,2TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4258.4Standard non polar33892256
Telinavir,2TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C6605.7Standard polar33892256
Telinavir,2TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4602.8Semi standard non polar33892256
Telinavir,2TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4270.1Standard non polar33892256
Telinavir,2TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C6506.2Standard polar33892256
Telinavir,2TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4570.6Semi standard non polar33892256
Telinavir,2TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4122.8Standard non polar33892256
Telinavir,2TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C6532.1Standard polar33892256
Telinavir,2TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4542.8Semi standard non polar33892256
Telinavir,2TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4124.4Standard non polar33892256
Telinavir,2TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C6423.0Standard polar33892256
Telinavir,2TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4598.0Semi standard non polar33892256
Telinavir,2TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4189.0Standard non polar33892256
Telinavir,2TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C6554.7Standard polar33892256
Telinavir,2TMS,isomer #5CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4602.2Semi standard non polar33892256
Telinavir,2TMS,isomer #5CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4286.0Standard non polar33892256
Telinavir,2TMS,isomer #5CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C6269.5Standard polar33892256
Telinavir,2TMS,isomer #6CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4733.1Semi standard non polar33892256
Telinavir,2TMS,isomer #6CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4349.3Standard non polar33892256
Telinavir,2TMS,isomer #6CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C6331.6Standard polar33892256
Telinavir,2TMS,isomer #7CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4635.8Semi standard non polar33892256
Telinavir,2TMS,isomer #7CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4303.0Standard non polar33892256
Telinavir,2TMS,isomer #7CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C6183.5Standard polar33892256
Telinavir,2TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4638.0Semi standard non polar33892256
Telinavir,2TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4372.6Standard non polar33892256
Telinavir,2TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C6328.5Standard polar33892256
Telinavir,2TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4570.4Semi standard non polar33892256
Telinavir,2TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4180.4Standard non polar33892256
Telinavir,2TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C6468.2Standard polar33892256
Telinavir,3TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4567.6Semi standard non polar33892256
Telinavir,3TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4241.0Standard non polar33892256
Telinavir,3TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C5932.0Standard polar33892256
Telinavir,3TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4553.2Semi standard non polar33892256
Telinavir,3TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4356.4Standard non polar33892256
Telinavir,3TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C6038.2Standard polar33892256
Telinavir,3TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4685.8Semi standard non polar33892256
Telinavir,3TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4327.7Standard non polar33892256
Telinavir,3TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C5952.8Standard polar33892256
Telinavir,3TMS,isomer #12CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4676.2Semi standard non polar33892256
Telinavir,3TMS,isomer #12CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4406.1Standard non polar33892256
Telinavir,3TMS,isomer #12CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C6078.7Standard polar33892256
Telinavir,3TMS,isomer #13CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4595.2Semi standard non polar33892256
Telinavir,3TMS,isomer #13CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4354.1Standard non polar33892256
Telinavir,3TMS,isomer #13CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5939.2Standard polar33892256
Telinavir,3TMS,isomer #14CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4552.1Semi standard non polar33892256
Telinavir,3TMS,isomer #14CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4248.4Standard non polar33892256
Telinavir,3TMS,isomer #14CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C6237.3Standard polar33892256
Telinavir,3TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4634.3Semi standard non polar33892256
Telinavir,3TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4282.8Standard non polar33892256
Telinavir,3TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C5974.6Standard polar33892256
Telinavir,3TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4552.8Semi standard non polar33892256
Telinavir,3TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4233.9Standard non polar33892256
Telinavir,3TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C5827.2Standard polar33892256
Telinavir,3TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4571.8Semi standard non polar33892256
Telinavir,3TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4309.4Standard non polar33892256
Telinavir,3TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C5952.7Standard polar33892256
Telinavir,3TMS,isomer #5CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4538.6Semi standard non polar33892256
Telinavir,3TMS,isomer #5CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4130.5Standard non polar33892256
Telinavir,3TMS,isomer #5CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C6184.4Standard polar33892256
Telinavir,3TMS,isomer #6CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4572.0Semi standard non polar33892256
Telinavir,3TMS,isomer #6CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4216.3Standard non polar33892256
Telinavir,3TMS,isomer #6CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C6296.2Standard polar33892256
Telinavir,3TMS,isomer #7CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4557.7Semi standard non polar33892256
Telinavir,3TMS,isomer #7CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4202.7Standard non polar33892256
Telinavir,3TMS,isomer #7CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C6178.8Standard polar33892256
Telinavir,3TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4659.3Semi standard non polar33892256
Telinavir,3TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4332.4Standard non polar33892256
Telinavir,3TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C6052.3Standard polar33892256
Telinavir,3TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4578.0Semi standard non polar33892256
Telinavir,3TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4263.6Standard non polar33892256
Telinavir,3TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C5915.2Standard polar33892256
Telinavir,4TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4630.4Semi standard non polar33892256
Telinavir,4TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4306.5Standard non polar33892256
Telinavir,4TMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C5718.1Standard polar33892256
Telinavir,4TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4556.1Semi standard non polar33892256
Telinavir,4TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4336.3Standard non polar33892256
Telinavir,4TMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5665.6Standard polar33892256
Telinavir,4TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4665.4Semi standard non polar33892256
Telinavir,4TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4393.8Standard non polar33892256
Telinavir,4TMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5698.9Standard polar33892256
Telinavir,4TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4555.5Semi standard non polar33892256
Telinavir,4TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4234.0Standard non polar33892256
Telinavir,4TMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C5570.4Standard polar33892256
Telinavir,4TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4552.5Semi standard non polar33892256
Telinavir,4TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4335.5Standard non polar33892256
Telinavir,4TMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5688.2Standard polar33892256
Telinavir,4TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4621.6Semi standard non polar33892256
Telinavir,4TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C4278.3Standard non polar33892256
Telinavir,4TMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)NC(C)(C)C5600.5Standard polar33892256
Telinavir,4TMS,isomer #5CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4619.3Semi standard non polar33892256
Telinavir,4TMS,isomer #5CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C4371.4Standard non polar33892256
Telinavir,4TMS,isomer #5CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C5723.6Standard polar33892256
Telinavir,4TMS,isomer #6CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4553.6Semi standard non polar33892256
Telinavir,4TMS,isomer #6CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4311.1Standard non polar33892256
Telinavir,4TMS,isomer #6CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5571.1Standard polar33892256
Telinavir,4TMS,isomer #7CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4572.7Semi standard non polar33892256
Telinavir,4TMS,isomer #7CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4231.7Standard non polar33892256
Telinavir,4TMS,isomer #7CC(C)CN(CC(O[Si](C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5958.5Standard polar33892256
Telinavir,4TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4637.2Semi standard non polar33892256
Telinavir,4TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C4307.4Standard non polar33892256
Telinavir,4TMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)(C)C5686.4Standard polar33892256
Telinavir,4TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4644.1Semi standard non polar33892256
Telinavir,4TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C4414.1Standard non polar33892256
Telinavir,4TMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C5814.1Standard polar33892256
Telinavir,2TBDMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C5007.3Semi standard non polar33892256
Telinavir,2TBDMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4540.5Standard non polar33892256
Telinavir,2TBDMS,isomer #1CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C6186.4Standard polar33892256
Telinavir,2TBDMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C4999.6Semi standard non polar33892256
Telinavir,2TBDMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C4562.9Standard non polar33892256
Telinavir,2TBDMS,isomer #10CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C6514.5Standard polar33892256
Telinavir,2TBDMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C5024.1Semi standard non polar33892256
Telinavir,2TBDMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C4561.0Standard non polar33892256
Telinavir,2TBDMS,isomer #11CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C6420.9Standard polar33892256
Telinavir,2TBDMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C5017.0Semi standard non polar33892256
Telinavir,2TBDMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4463.6Standard non polar33892256
Telinavir,2TBDMS,isomer #2CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C6493.5Standard polar33892256
Telinavir,2TBDMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4954.1Semi standard non polar33892256
Telinavir,2TBDMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4440.0Standard non polar33892256
Telinavir,2TBDMS,isomer #3CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C6392.4Standard polar33892256
Telinavir,2TBDMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C5000.0Semi standard non polar33892256
Telinavir,2TBDMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C4507.8Standard non polar33892256
Telinavir,2TBDMS,isomer #4CC(C)CN(CC(O[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C6476.9Standard polar33892256
Telinavir,2TBDMS,isomer #5CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C5024.5Semi standard non polar33892256
Telinavir,2TBDMS,isomer #5CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4586.3Standard non polar33892256
Telinavir,2TBDMS,isomer #5CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C6242.9Standard polar33892256
Telinavir,2TBDMS,isomer #6CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C5107.7Semi standard non polar33892256
Telinavir,2TBDMS,isomer #6CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C4644.3Standard non polar33892256
Telinavir,2TBDMS,isomer #6CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)NC(C)(C)C6253.9Standard polar33892256
Telinavir,2TBDMS,isomer #7CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C5028.5Semi standard non polar33892256
Telinavir,2TBDMS,isomer #7CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4577.6Standard non polar33892256
Telinavir,2TBDMS,isomer #7CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C6158.5Standard polar33892256
Telinavir,2TBDMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C5029.2Semi standard non polar33892256
Telinavir,2TBDMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C4646.4Standard non polar33892256
Telinavir,2TBDMS,isomer #8CC(C)CN(CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C6252.1Standard polar33892256
Telinavir,2TBDMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4996.7Semi standard non polar33892256
Telinavir,2TBDMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C4485.7Standard non polar33892256
Telinavir,2TBDMS,isomer #9CC(C)CN(CC(O)C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)(C)C6428.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Telinavir 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 ID3561888
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4358614
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 ]