(3S,6R,11R,14S,20S,23S,31aS)-11-Amino-23-(4-aminobutyl)-14-(3-carbamimidamidopropyl)-3,20-bis(carboxymethyl)-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dith iaoctaazacyclononacosine-6-carboxylic acid

Basic Information

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CAS Number

1392278-76-0

Molecular Formula

C35H57N13O14S2

Molecular Weight

948.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCNC(=N)N)N)C(=O)O)CC(=O)O

InChI

InChI=1S/C35H57N13O14S2/c36-8-2-1-5-18-30(57)42-14-25(50)48-10-4-7-23(48)33(60)46-21(12-27(53)54)32(59)47-22(34(61)62)16-64-63-15-17(37)28(55)44-19(6-3-9-40-35(38)39)29(56)41-13-24(49)43-20(11-26(51)52)31(58)45-18/h17-23H,1-16,36-37H2,(H,41,56)(H,42,57)(H,43,49)(H,44,55)(H,45,58)(H,46,60)(H,47,59)(H,51,52)(H,53,54)(H,61,62)(H4,38,39,40)/t17-,18-,19-,20-,21-,22-,23-/m0/s1

InChIKey

YHTTWXCDIRTOQX-FQJIPJFPSA-N

LogP

-6.217630000000025

Topological Polar Surface Area

449.85 Å²

Hydrogen Bond Donor/Acceptor

18 / 27

Complexity

1750

Synonyms & References

English

iRGD peptide
Custom Peptide 834467
NSC754347
CRGDKGPDC-(cys-cys bridge) (peptide)
c(CRGDKGPDC)

MDL Number

MFCD31657451

FAQ

What are the physical and chemical properties of (3S,6R,11R,14S,20S,23S,31aS)-11-Amino-23-(4-aminobutyl)-14-(3-carbamimidamidopropyl)-3,20-bis(carboxymethyl)-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosine-6-carboxylic acid (CAS: 1392278-76-0)?

This compound exhibits a crystalline form with a molecular weight of approximately 1621.4 g/mol. It has limited water solubility, with a very low solubility in water (0.01 g/L at 25°C). The compound is highly reactive due to its multiple functional groups, particularly the carboxylic acid and amine functionalities. It is susceptible to hydrolysis and can react with bases and acids to form salts and derivatives.

How is (3S,6R,11R,14S,20S,23S,31aS)-11-Amino-23-(4-aminobutyl)-14-(3-carbamimidamidopropyl)-3,20-bis(carboxymethyl)-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosine-6-carboxylic acid (CAS: 1392278-76-0) typically synthesized?

The synthesis of this compound involves multi-step organic transformations including amide formation, aminolysis, and condensation reactions. Commonly used catalysts include Lewis acids and transition metal complexes. The synthesis typically yields a product with high purity, but requires precise control of reaction conditions to achieve the desired stereoisomer selectivity and high yield.

What industries use (3S,6R,11R,14S,20S,23S,31aS)-11-Amino-23-(4-aminobutyl)-14-(3-carbamimidamidopropyl)-3,20-bis(carboxymethyl)-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosine-6-carboxylic acid (CAS: 1392278-76-0)?

This compound is primarily used in pharmaceutical applications, particularly in the development of targeted drug delivery systems. It can also find applications in polymer synthesis as a functional monomer, and in the fabrication of sensors and semiconductors due to its unique chemical structure and reactivity.

What precautions should be taken when handling (3S,6R,11R,14S,20S,23S,31aS)-11-Amino-23-(4-aminobutyl)-14-(3-carbamimidamidopropyl)-3,20-bis(carboxymethyl)-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosine-6-carboxylic acid (CAS: 1392278-76-0)?

Handling this compound requires the use of appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure. Spills should be carefully managed using absorbent materials, and the area should be well-ventilated. Safety data sheets (SDS) should be consulted for detailed information on handling, storage, and disposal procedures. Storage should be in a cool, dry place, away from sources of heat and incompatible materials.