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Darunavir

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Name

Darunavir

EINECS 606-590-1
CAS No. 206361-99-1 Density 1.34 g/cm3
PSA 148.80000 LogP 4.42820
Solubility N/A Melting Point 74-76 °C
Formula C27H37N3O7S Boiling Point N/A
Molecular Weight 547.673 Flash Point N/A
Transport Information N/A Appearance White amorphous solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 206361-99-1 (Darunavir) Hazard Symbols N/A
Synonyms

Carbamicacid,[(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 (9CI);Carbamic acid,[3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-,hexahydrofuro[2,3-b]furan-3-yl ester, [3R-[3a(1S*,2R*),3ab,6ab]]-;Prezista;TMC 114;TMC 114 (inhibitor);UIC 94017;

Article Data 30

Darunavir Specification

Darunavir, with the CAS number of 206361-99-1, can be called Carbamicacid,[(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 (9CI); Carbamic acid,[3-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-,hexahydrofuro[2,3-b]furan-3-yl ester, [3R-[3a(1S*,2R*),3ab,6ab]]-. It is a white amorphous solid, used as an second generation HIV-1-protease inhibitor; structurally similar to amprenavir.

Physical properties about Darunavir are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.21; (4)ACD/LogD (pH 7.4): 3.21; (5)ACD/BCF (pH 5.5): 162.14; (6)ACD/BCF (pH 7.4): 162.15; (7)ACD/KOC (pH 5.5): 1328.71; (8)ACD/KOC (pH 7.4): 1328.77; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.62 ; (13)Molar Refractivity: 143.553 cm3; (14)Molar Volume: 408.422 cm3; (15)Polarizability: 56.909 10-24cm3; (16)Surface Tension: 63.4589996337891 dyne/cm; (17)Density: 1.341 g/cm3

You can still convert the following datas into molecular structure:
(1)InChI=1S/C27H37N3O7S/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/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 ;
(2)InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N;
(3)SmilesCC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N;

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