Unii-33o78xf0bw

Iupac Name：[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;ethanol

CAS No.: 635728-49-3

Molecular Weight：593.736

Modify Date.: 2022-11-22 20:13

Introduction: Darunavir Ethanolate(Prezista) is an inhibitor of HIV protease. [1] Darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including strains from treatment-experienced patients with multiple resistance mutati Unii-33o78xf0bwSupplier View more+

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1. Names and Identifiers

1.1 Name: Unii-33o78xf0bw
1.2 Synonyms: (3R,3aS,6aR)-Hexahydrofuro[2,3-b]fur-3-yl-[(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamat-ethanol(1:1) (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate compound with ethanol (1:1) (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate - ethanol (1:1) (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate - ethanol (1:1) [(1S,2R)-3-{[(4-aminophényl)sulfonyl](2-méthylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate de (3R,3aS,6aR)-hexahydrofuro[2,3-b]fur-3-yle - éthanol (1:1) Carbamic acid, ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-, (3R,3as,6ar)-hexahydrofuro(2,3-B)furan-3-yl ester, compd. with ethanol (1:1) carbamic acid, [(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester, compd. with ethanol (1:1) Carbamic acid, N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester, compd. with ethanol (1:1) Darunavir (Ethanolate) Darunavir ethanolate Darunavir Ethanolate(Prezista) DARUNAVIR ETHANOLATE(PREZISTA) TMC114 DARUNAVIR THANOLATE Darunavir(TMC-114,UIC 94017) Ethanolate N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl carbamic acid ester, compd. with ethanol (1:1) N-[(1S,2R)-3-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester compd. with ethanol

1.3 CAS No.: 635728-49-3

1.4 CID: 23725083

1.5 Molecular Formula: C29H43N3O8S (isomer)

1.6 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

1.7 InChkey: QWSHKNICRJHQCY-VBTXLZOXSA-N

1.8 Canonical Smiles: CCO.CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N

1.9 Isomers Smiles: CCO.CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N

2. Properties

2.1 Precise Quality: 593.27700

2.1 PSA: 169.03000

2.1 logP: 4.42680

3. Use and Manufacturing

3.1 Usage: Darunavir Ethanolate(Prezista) is an inhibitor of HIV protease. [1] Darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including strains from treatment-experienced patients with multiple resistance mutati Unii-33o78xf0bwSupplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

635728-49-3Total: 6 Synthesis Route

98818-34-9 3 Suppliers

635728-49-3 67 Suppliers

Literatures:
Vellanki, Siva Rama Prasad; Sahu, Arabinda; Katukuri, Aravind Kumar; Vanama, Vikram; Kothari, Satishbabu; Ponnekanti, Venkata Suryanarayana; Datta, Debashish Patent: ? US2012/251826?A1, 2012 ;
Yield: null

98760-08-8 186 Suppliers

635728-49-3 67 Suppliers

Literatures:
US2012/251826 A1, ;
Yield: null

183004-94-6 12 Suppliers

635728-49-3 67 Suppliers

Literatures:
US2012/251826 A1, ;
Yield: null

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6. Precursor and Product

precursor:

64-17-5

98760-08-8

183004-94-6

169280-56-2

160232-08-6

192725-55-6

98818-34-9

191226-98-9

7. Other Information

7.0 Mesh: Inhibitors of HIV PROTEASE, an enzyme required for production of proteins needed for viral assembly. (See all compounds classified as HIV Protease Inhibitors.)

7.1 Mesh Entry Terms: 114, TMC

7.2 Target: Value

7.3 体内研究: Darunavir is effective against wild-type and PI-resistant HIV, and has an oral bioavailability of 37%. It needs to be combined with ritonavir, which increases the bioavailability to 82%.

7.4 Uses: Darunavir Ethanolate(Prezista) is an inhibitor of HIV protease. [1] Darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including strains from treatment-experienced patients with multiple resistance mutati

7.5 Uses: Darunavir Ethanolate (Prezista) is an HIV protease inhibitor. Derivative of Darunavir (D193500), a second generation HIV-1-protease inhibitor; structurally similar to amprenavir. Antiviral. It is a COVID19-related research product.

8. Computational chemical data

Molecular Weight: 593.736g/mol
Molecular Formula: C₂₉H₄₃N₃O₈S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 593.27708651
Monoisotopic Mass: 593.27708651
Complexity: 856
Rotatable Bond Count: 12
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 10
Topological Polar Surface Area: 169
Heavy Atom Count: 41
Defined Atom Stereocenter Count: 5
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADcfB7PABAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAASAAABQAAAHgQQSAAADTzx2AcyyYLABgKIAiRCWHDCABAgAgAIiJgIZIkbMCKA0ZGuYABllgCeyAfQ4KgOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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