Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]c arbamate | CAS No. 1009119-64-5

Basic Information

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CAS Number

1009119-64-5

Molecular Formula

C40H50N8O6

Molecular Weight

738.89 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

Boiling Point

1071.2±65.0°C at 760 mmHg

SMILES

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CC(C)[C@@H](C(=O)N1CCC[C@H]1c2[nH]c(cn2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

InChI

InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

InChIKey

FKRSSPOQAMALKA-CUPIEXAXSA-N

LogP

6.222000000000006

Topological Polar Surface Area

174.63999999999996 Å²

Hydrogen Bond Donor/Acceptor

4 / 14

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

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

Synonyms & References

English

Dimethyl (2S, 2'S)-1, 1'-((2S, 2'S)-2, 2'-(4, 4'-(biphenyl-4, 4'-diyl)bis(1H-imidazole-4, 2-diyl))bis(pyrrolidine-2, 1-diyl))bis(3-methyl-1-oxobutane-2, 1-diyl)dicarbamate (Related Reference)
Daclatasvir (BMS-790052)
BMS790052
BMS-790052
BMS-790052(Daclatasvir)
Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl este
Daclatasvir
Daclatasvir-D16
Daclatasvir-D6
Daclatavir
Dimethyl (2S, 2'S)-1, 1'-((2S, 2'S)-2, 2'-(4, 4'-(biphenyl-4, 4'-diyl)bis(1H-imidazole-4, 2-di...
Dimethyl (2S, 2'S)-1, 1'-((2S, 2'S)-2, 2'-(4, 4'-(biphenyl-4, 4'-diyl)bis(1H-imidazole-4, 2-diyl))bis(pyrrolidine-2, 1-diyl))
dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1Himidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate
Carbamic acid, N,?N'-?[[1,?1'-?biphenyl]?-?4,?4'-?diylbis[1H-?imidazole-?5,?2-?diyl-?(2S)?-?2,?1-?pyrrolidinediyl[(1S)?-?1-?(1-?methylethyl)?-?2-?oxo-?2,?1-?ethanediyl]?]?]?bis-?, C,?C'-?dimethyl ester
EBP 883
N,N'-[[1,1'-Biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]biscarbamic acid C,C'-dimethyl ester
Daklinza
Dacaltasvir
Dhaka He Wei

MDL Number

MFCD18074519

FAQ

What is Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate (CAS: 1009119-64-5)?

Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate (CAS: 1009119-64-5) is a complex organic compound containing multiple chiral centers, imidazole rings, and a carbamate functional group. It exhibits high molecular weight and is typically used in specialized chemical applications. Its structure suggests potential activity in biological systems, though specific properties require experimental validation.

What are the main uses of Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate (CAS: 1009119-64-5)?

This compound is primarily used in pharmaceutical research as a potential drug candidate or intermediate. Its complex structure, featuring imidazole and pyrrolidine rings, may target specific biological pathways, such as enzyme inhibition or receptor modulation. It is also employed in organic synthesis for developing compounds with tailored properties. Applications in industrial or food sectors are not well-documented due to its specialized nature.

Is Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate (CAS: 1009119-64-5) safe?

Safety data for this compound is limited, but as a complex synthetic molecule, it should be handled with standard chemical safety precautions. Avoid inhalation, skin contact, and ingestion. Protective equipment like gloves, goggles, and a lab coat is recommended. Its toxicity profile requires further study, but it is generally not classified as highly hazardous. Always follow OSHA and EPA guidelines for chemical handling.

How should Methyl [(2S)-1-{(2S)-2-[5-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}-4-biphenylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate (CAS: 1009119-64-5) be stored?

This compound should be stored in a cool, dry place (ideally 2-8°C), away from light and moisture. Keep it in airtight containers made of materials compatible with its chemical properties, such as glass or high-density polyethylene. Avoid exposure to heat or humidity to maintain stability. Storage conditions may vary based on specific formulation, so consult manufacturer guidelines for optimal preservation.