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2,5,6,10,13-Pentaazatetradecanedioicacid,3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-,1,14-dimethyl ester, (3S,8S,9S,12S)- (198904-31-3)

Identification
Name:2,5,6,10,13-Pentaazatetradecanedioicacid,3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-,1,14-dimethyl ester, (3S,8S,9S,12S)-
Synonyms:2,5,6,10,13-Pentaazatetradecanedioicacid,3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-,dimethyl ester, (3S,8S,9S,12S)- (9CI);BMS 232632;CGP 73547;Reyataz;
CAS:198904-31-3
Molecular Formula: C38H52N6O7
Molecular Weight: 704.87
InChI: InChI=1/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30?,31?,32+/m0/s1
Molecular Structure: (C38H52N6O7) 2,5,6,10,13-Pentaazatetradecanedioicacid,3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylm...
Properties
Melting Point: 207-209 oC
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:1.178g/cm3
Refractive index:1.562
Solubility:In water, 0.11 mg/L at 25 deg C (est)
Appearance:crystalline solid
Specification:

The Atazanavir , with cas registry number of 198904-31-3, is a kind of categories of API;  Inhibitors; All Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Its IUPAC name is called methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate . Its appearance is crystalline solid. Itt is used as a drug to treat infection of human immunodeficiency virus.

Physical properties about this chemical are: (1) ACD/LogP: 5.20 ; (2) # of Rule of 5 Violations: 4 ; (3) ACD/LogD (pH 5.5): 5.14 ; (4) ACD/LogD (pH 7.4): 5.2 ; (5) ACD/BCF (pH 5.5): 4599.86 ; (6) ACD/BCF (pH 7.4): 5235.96 ; (7) ACD/KOC (pH 5.5): 14024.21 ; (8) ACD/KOC (pH 7.4): 15963.56 ; (9) #H bond acceptors: 13 ; (10) #H bond donors: 5 ; (11) #Freely Rotating Bonds: 19 ; (12) Polar Surface Area: 125.06 Å2 ; (13) Index of Refraction: 1.562 ; (14) Molar Refractivity: 194 cm3 ; (15) Molar Volume: 597.9 cm3 ; (16) Surface Tension: 47.9 dyne/cm ; (17) Density: 1.178 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OC)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C;
(2)InChI:InChI=1/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1;
(3)InChIKey:AXRYRYVKAWYZBR-GASGPIRDBE

Flash Point: °C
Safety Data
 

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