Home > Compound List > Compound details
157810-81-6 molecular structure
click picture or here to close

(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; O-(hydroperoxysulfinyl)oxidanol

ChemBase ID: 171590
Molecular Formular: C36H49N5O8S
Molecular Mass: 711.86796
Monoisotopic Mass: 711.33018455
SMILES and InChIs

SMILES:
c1ccncc1CN1C[C@H](N(CC1)C[C@H](C[C@H](C(=O)N[C@H]1c2c(C[C@H]1O)cccc2)Cc1ccccc1)O)C(=O)NC(C)(C)C.S(=O)(OO)O
Canonical SMILES:
O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1.OOS(=O)O
InChI:
InChI=1S/C36H47N5O4.H2O4S/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;1-4-5(2)3/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);1H,(H,2,3)/t28-,29+,31+,32-,33+;/m1./s1
InChIKey:
RWRBAGUHAIVYEC-BDEHJDMKSA-N

Cite this record

CBID:171590 http://www.chembase.cn/molecule-171590.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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; O-(hydroperoxysulfinyl)oxidanol
IUPAC Traditional name
O-(hydroperoxysulfinyl)oxidanol; indinavir
Synonyms
2,3,5-Trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide
MK-639
Crixivan
Indinavir Sulfate
CAS Number
157810-81-6
PubChem SID
164227500
PubChem CID
46781952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I525000 external link Add to cart
PubChem 46781952 external link
Data Source Data ID Price
TRC
I525000 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.191399  H Acceptors
H Donor LogD (pH = 5.5) 0.94212973 
LogD (pH = 7.4) 2.5233755  Log P 2.8099308 
Molar Refractivity 175.8941 cm3 Polarizability 68.852844 Å3
Polar Surface Area 118.03 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
150-153°C (dec) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I525000 external link
Member of the novel hydroxyaminopentane amide class of HIV-1 protease inhibitors. Antiviral.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vacca, J.P., et al.: Proc. Nat. Acad. Sci. USA, 91, 4096 (1994)
  • • Dorsey, B. D., et al.: J. Med. Chem., 37, 3443 (1994)
  • • Balani, S.K., et al.: Drug Metab. Dispos., 23, 266 (1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle