NP-MRD: Showing NP-Card for (2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid (NP0161450)

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Record Information

Version

2.0

Created at

2022-09-02 19:36:52 UTC

Updated at

2022-09-02 19:36:52 UTC

NP-MRD ID

NP0161450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid

Description

Indinavir, also known as compound J or indinavir sulfate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Indinavir is a very strong basic compound (based on its pKa). This enhances its solubility and oral bioavailability, making it easier for users to intake.

Structure

MOL 3D MOL SDF PDB SMILES InChI

224
  Mrv0541 02231214322D          

 45 49  0  0  1  0            999 V2000
    6.2816   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961    0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    0.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15  1  1  1  0  0  0
 20  2  1  6  0  0  0
  3 19  2  0  0  0  0
  4 24  2  0  0  0  0
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M  END

     RDKit          3D

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M  END

224
  Mrv0541 02231214322D          

 45 49  0  0  1  0            999 V2000
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    8.9981   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    0.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2544   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8597   -0.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9598    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5491   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9321    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
 20  2  1  6  0  0  0
  3 19  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
 18  7  1  6  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 38  1  0  0  0  0
  9 45  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 29 35  1  0  0  0  0
 30 39  2  0  0  0  0
 30 40  1  0  0  0  0
 31 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 41 45  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

> <INCHI_KEY>
CBVCZFGXHXORBI-PXQQMZJSSA-N

> <FORMULA>
C36H47N5O4

> <MOLECULAR_WEIGHT>
613.7895

> <EXACT_MASS>
613.362805017

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.62769746136816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.809930858

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.211853983957067

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.191398216294694

> <JCHEM_PKA_STRONGEST_BASIC>
7.370810719431644

> <JCHEM_POLAR_SURFACE_AREA>
118.02999999999999

> <JCHEM_REFRACTIVITY>
175.8940999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indinavir

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 224                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.726  -0.318   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.644  -2.510   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.696   3.245   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.219  -0.635   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      14.739   0.318   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      16.796  -1.975   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.683   0.193   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      18.232   2.417   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      17.897  -7.195   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.246   0.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.275  -0.511   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.261  -1.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.711   1.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.289  -2.292   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.204   1.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.176   2.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.669   1.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.205  -1.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.725   2.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.104  -2.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.825  -3.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.205  -3.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.748  -1.740   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.190   0.511   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.640   3.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.748  -3.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.260   1.270   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.347  -4.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414  -0.970   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.118   4.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414  -4.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.114   0.242   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.407   2.299   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.289   0.124   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.080  -1.740   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -3.280   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.840  -4.903   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.375  -5.731   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.090   5.731   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.625   4.903   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.361  -6.366   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.568   7.195   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.104   6.366   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.075   7.513   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.390  -7.513   0.000  0.00  0.00           C+0
CONECT    1   15                                                            
CONECT    2   20                                                            
CONECT    3   19                                                            
CONECT    4   24                                                            
CONECT    5   10   12   13                                                  
CONECT    6   11   14   21                                                  
CONECT    7   18   24                                                       
CONECT    8   19   27                                                       
CONECT    9   38   45                                                       
CONECT   10    5   11   19                                                  
CONECT   11    6   10                                                       
CONECT   12    5   14                                                       
CONECT   13    5   15                                                       
CONECT   14    6   12                                                       
CONECT   15    1   13   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   24   25                                                  
CONECT   18    7   20   23                                                  
CONECT   19    3    8   10                                                  
CONECT   20    2   18   22                                                  
CONECT   21    6   28                                                       
CONECT   22   20   26                                                       
CONECT   23   18   26   29                                                  
CONECT   24    4    7   17                                                  
CONECT   25   17   30                                                       
CONECT   26   22   23   31                                                  
CONECT   27    8   32   33   34                                             
CONECT   28   21   37   38                                                  
CONECT   29   23   35                                                       
CONECT   30   25   39   40                                                  
CONECT   31   26   36                                                       
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35   29   36                                                       
CONECT   36   31   35                                                       
CONECT   37   28   41                                                       
CONECT   38    9   28                                                       
CONECT   39   30   42                                                       
CONECT   40   30   43                                                       
CONECT   41   37   45                                                       
CONECT   42   39   44                                                       
CONECT   43   40   44                                                       
CONECT   44   42   43                                                       
CONECT   45    9   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide	ChEBI
Compound J	HMDB
Indinavir sulfate	HMDB
Indinavir sulphate	HMDB
Sulfate, indinavir	HMDB
Crixivan	HMDB
Indinavir, sulfate (1:1)	HMDB

Chemical Formula

C₃₆H₄₇N₅O₄

Average Mass

613.7895 Da

Monoisotopic Mass

613.36281 Da

IUPAC Name

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Traditional Name

indinavir

CAS Registry Number

Not Available

SMILES

CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

InChI Identifier

InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

InChI Key

CBVCZFGXHXORBI-PXQQMZJSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Indane
Piperazine-2-carboxamide
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Fatty amide
N-acyl-amine
Piperazine
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
1,2-aminoalcohol
Carboxamide group
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Organic oxide
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid diamide (CHEBI:44032 )
N-(2-hydroxyethyl)piperazine (CHEBI:44032 )
piperazinecarboxamide (CHEBI:44032 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	2.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.89 m³·mol⁻¹	ChemAxon
Polarizability	68.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0014369

DrugBank ID

DB00224

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4515036

KEGG Compound ID

C07051

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indinavir

METLIN ID

Not Available

PubChem Compound

5362440

PDB ID

MK1

ChEBI ID

44032

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid (NP0161450)

MOL for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

3D MOL for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

3D SDF for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

3D-SDF for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

PDB for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

3D PDB for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

SMILES for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

INCHI for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

Structure for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)

3D Structure for NP0161450 ((2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-4-{[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-c-hydroxycarbonimidoyl}butyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboximidic acid)