Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (non-preferr ed name) | CAS No. 229975-97-7

Basic Information

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CAS Number

229975-97-7

Molecular Formula

C38H54N6O11S

Molecular Weight

802.95 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

195-209°C

Boiling Point

995.5 °C at 760 mmHg

Density

1.164

Flash Point

555.8 °C

Specific Rotation

-46.1° (c=1, 1:1 MeOH/H2O, pH 2.6)

SMILES

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CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC.OS(=O)(=O)O

InChI

InChI=1S/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

InChIKey

DQSGVVGOPRWTKI-QVFAWCHISA-N

LogP

3.5588000000000024

Topological Polar Surface Area

245.81999999999996 Å²

Hydrogen Bond Donor/Acceptor

7 / 17

Complexity

1190

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

ATAZANAVIR SULFATE [USP-RS]
ATAZANAVIR SULFATE (USP-RS)
ATAZANAVIR SULPHATE [EMA EPAR]
J-014934
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)
4MT4VIE29P
ATAZANAVIR SULFATE [JAN]
D01276
Atazanavir Bisulfate Salt
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-phenylphenyl)methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate; sulfuric acid;Atazanavir sulfate
SCHEMBL341700
SMR002544693
AS-14954
ATAZANAVIR SULFATE [ORANGE BOOK]
MLS006010199
3-AMINO-3-(3-BENZYLOXY-PHENYL)-PROPIONICACID
CS-1890
DQSGVVGOPRWTKI-QVFAWCHISA-N
EX-A4010
Atazanavir sulfate [USAN]
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]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-, sulfate (1:1)
ATAZANAVIR SULFATE (EP MONOGRAPH)
UNII-4MT4VIE29P
ATAZANAVIR SULFATE [WHO-DD]
SW220258-1
229975-97-7
A816475
HY-17367A
Atazanavir so4
Atazanavir (sulfate)
AKOS016000176

MDL Number

MFCD08067748

FAQ

What is Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (CAS: 229975-97-7)?

Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,5-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) is a complex organic sulfate compound with the CAS number 229975-97-7. It contains multiple functional groups including ester, amide, and sulfate moieties, and is characterized by its stereochemistry and molecular structure. This compound is typically used in specialized chemical applications due to its intricate composition.

What are the main uses of Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (CAS: 229975-97-7)?

This compound is primarily used in pharmaceutical research for its potential as a drug delivery agent or as an intermediate in the synthesis of bioactive molecules. It may also find applications in chemical synthesis and specialty chemical industries due to its complex structure and functional groups. Its use in food or consumer products is limited, and it is more commonly associated with research and development in medicinal chemistry.

Is Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (CAS: 229975-97-7) safe?

The safety of Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (CAS: 229975-97-7) depends on its specific application and exposure conditions. It is generally considered safe when used under controlled laboratory conditions, but proper handling and safety protocols should be followed to minimize risks. Safety data sheets (SDS) should be consulted for detailed information on handling and exposure limits.

How should Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (CAS: 229975-97-7) be stored?

Methyl {(5S,10S,11S,14S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate sulfate (1:1) (CAS: 229975-97-7) should be stored in a cool, dry, and dark place, away from moisture and light. It is recommended to keep it in a sealed container at a temperature below 25°C. Avoid exposure to incompatible substances and ensure proper ventilation when handling.