Molecular Structure of Atazanavir sulfate (CAS NO.229975-97-7):

IUPAC Name: 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; sulfuric acid 
Empirical Formula: C₃₈H₅₄N₆O₁₁S
Molecular Weight: 802.934
H bond acceptors: 13
H bond donors: 5
Freely Rotating Bonds: 19
Polar Surface Area: 125.06 Å²
Flash Point: 555.8 °C
Enthalpy of Vaporization: 152.1 kJ/mol
Boiling Point: 995.5 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Product Categories: Antiviral Agents; Atazanavir
InChI
InChI=1/C38H52N6O7.H2O4S/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;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
Smiles
OS(O)(=O)=O.C([C@@H](NC(=O)OC)C(C)(C)C)(N[N@@](C[C@@H]([C@@H](NC([C@@H](NC(=O)OC)C(C)(C)C)=O)Cc1ccccc1)O)Cc1ccc(c2ncccc2)cc1)=O

  Atazanavir sulfate , with CAS number of 229975-97-7, can be called 2,5,6,10,13-Pentaazatetradecanedioic acid, 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)-, sulfate (1:1) (salt) ; Dimethyl (3S,8S,9S,12S)-9-benzyl-3,12,di-tert-butyl-8-hydroxy-4,11-dioxo-6-(p-2-pyridylbenzyl)-2,5,6,10,13-pentaazatetradecanedioate, sulfate (1:1) (salt) .