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635728-49-3 molecular structure
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(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate; ethanol

ChemBase ID: 312876
Molecular Formular: C29H43N3O8S
Molecular Mass: 593.73202
Monoisotopic Mass: 593.27708635
SMILES and InChIs

SMILES:
[C@H]12[C@H]([C@H](CO1)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)O)CCO2.CCO
Canonical SMILES:
CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C.CCO
InChI:
InChI=1S/C27H37N3O7S.C2H6O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1
InChIKey:
QWSHKNICRJHQCY-VBTXLZOXSA-N

Cite this record

CBID:312876 http://www.chembase.cn/molecule-312876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate; ethanol
IUPAC Traditional name
darunavir; ethyl alcohol
Synonyms
Prezista
TMC114
Darunavir Ethanolate (Prezista)
CAS Number
635728-49-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S1620 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.588299  H Acceptors
H Donor LogD (pH = 5.5) 2.8164854 
LogD (pH = 7.4) 2.8168132  Log P 2.8168175 
Molar Refractivity 142.3406 cm3 Polarizability 56.468124 Å3
Polar Surface Area 140.42 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
HIV Protease expand Show data source
Salt Data
Ethanolate expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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