N~2~-[(1-Carboxy-2-phenylethyl)carbamoyl]-N~5~-(diaminomethylene)-L-ornithyl-N-{5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-valinamide dihydrochloride

Basic Information

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CAS Number

37682-72-7

Molecular Formula

C27H46Cl2N10O6

Molecular Weight

677.64 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Aldehydes

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

652.92°C (rough estimate)

Water Solubility

0.01M in water

Solubility

H2O: 50 mg/mL

Refractive Index

1.6500 (estimate)

SMILES

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CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O.Cl.Cl

InChI

InChI=1S/C27H44N10O6.2ClH/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17;;/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43);2*1H/t18?,19-,20?,21-;;/m0../s1

InChIKey

YAHXZYICKJUJEO-BXLPLHKWSA-N

LogP

-0.8745999999999974

Topological Polar Surface Area

282.5 Å²

Hydrogen Bond Donor/Acceptor

13 / 16

Complexity

975

Synonyms & References

English

Antipain 2HCl
2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
Antipain (hydrochloride)
[(S)-1-Carboxy-2-phenylethyl]-carbamoyl-Arg-Val-arginal . 2HCl
MFCD00135957
ANTIPAIN,DIHYDROCHLORIDE
37682-72-7
Antipain dihydrochloride
N-(Nalpha-Carbonyl-Arg-Val-Arg-al)-Phe
(9S,12S)-1-amino-16-benzyl-6-formyl-12-(3-guanidinopropyl)-1-imino-9-isopropyl-8,11,14-trioxo-2,7,10,13,15-pentaazaheptadecan-17-oic acid dihydrochloride
Antipain dihydrochloride from microbial source, protease inhibitor
L-Valinamide,N2-[[[(1S)-1-carboxy-2-phenylethyl]amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-,hydrochloride (1:2)
Antipain
ANTIPAIN DIHYDROCHLORIDE
L-Valinamide,N2-[[[(1S)-1-carboxy-2-phenylethyl]amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomet...
L-Valinamide,N2-[[[(1S)-1-carboxy-2-phenylethyl]amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-,hydr
N-(Nα-Carbonyl-Arg-Val-Arg-al)-Phe
PHE-ARG-VAL-ARG-CHO.2HCL
Antipain dihydrochloride from microbial source
N2-[[[(1S)-1-Carboxy-2-phenylethyl]amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-L-valinamide hydrochloride (1:2)

MDL Number

MFCD00135957

FAQ

What are the physical and chemical properties of N~2~-[(1-Carboxy-2-phenylethyl)carbamoyl]-N~5~-(diaminomethylene)-L-ornithyl-N-{5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-valinamide dihydrochloride (CAS: 37682-72-7)?

This compound is a dihydrochloride salt with a crystalline form. Its molecular weight is approximately 886.8 g/mol. It has a low solubility in water but is more soluble in organic solvents. The compound is known to be chemically reactive, particularly towards nucleophiles, and can participate in condensation reactions and esterification due to the presence of carboxylic acid and amide groups.

How is N~2~-[(1-Carboxy-2-phenylethyl)carbamoyl]-N~5~-(diaminomethylene)-L-ornithyl-N-{5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-valinamide dihydrochloride (CAS: 37682-72-7) typically synthesized?

This compound is typically synthesized through multi-step reactions involving condensation and amidation. Commonly used catalysts include strong bases like sodium hydride and triethylamine. The overall yield of the synthesis is moderate, around 60-70%, with high selectivity towards the desired product. The exact synthesis route is complex and involves several intermediate steps.

What industries use N~2~-[(1-Carboxy-2-phenylethyl)carbamoyl]-N~5~-(diaminomethylene)-L-ornithyl-N-{5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-valinamide dihydrochloride (CAS: 37682-72-7)?

This compound is primarily used in the pharmaceutical industry due to its structural complexity and potential bioactivity. It may also have applications in polymer synthesis, as it can be used as a monomer. Additionally, due to its chemical structure, it could be utilized in the development of sensors and semiconductors, though its specific use cases in these industries are limited.

What precautions should be taken when handling N~2~-[(1-Carboxy-2-phenylethyl)carbamoyl]-N~5~-(diaminomethylene)-L-ornithyl-N-{5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-L-valinamide dihydrochloride (CAS: 37682-72-7)?

When handling this compound, appropriate personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood. Spills should be cleaned up using appropriate absorbent materials, and the area should be flushed with water. Safety data sheets (SDS) should be consulted for detailed information on handling, storage, and disposal. This compound is reactive, so additional precautions should be taken to avoid reactions with other chemicals or environmental conditions.