@analogue of indinavir drug|Analogue of Indinavir Drug|(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-p...

General Information

Structure

Molecular Formula

C₃₉H₅₀N₄O₆

Molecular Mass

670.8375

Exact Mass

670.37303534

Charge

InChI

InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29-,31-,32-,33-,36-/m1/s1

InChIKey

MJIRDPUZGGHJMX-FUAXDPDKSA-N

Canonic Smiles

O[C@H](C[C@H]([C@@H](c1ccccc1)C)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2

Isomeric Smiles

C[C@@H]([C@@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)Cc1ccc2OCOc2c1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12)c1ccccc1

Calculated Properties

JChem

Acid pKa

13.209171

H Acceptors

H Donor

LogD (pH = 5.5)

2.076037

LogD (pH = 7.4)

3.653713

Log P

3.937856

Molar Refractivity

188.3665

Polarizability

74.05502

Polar Surface Area

123.6

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.37

LOG S

-4.46

Solubility (Water)

2.33e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@analogue of indinavir drug

Synonyms

Analogue of Indinavir Drug

IUPAC name

(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide

Names and Identifiers

Registration numbers

PubChem CID

46936200

PubChem SID

46504994160964954

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available