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1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide | CAS No. 37025-55-1

1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide

Basic Information

Chemical_Structure_Of
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CAS Number

37025-55-1

Molecular Formula

C45H69N11O12S

Molecular Weight

988.18 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Amines
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

Specific Rotation

D -69.0° (c = 0.25 in 1M acetic acid)

SMILES

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CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

InChIKey

NSTRIRCPWQHTIA-DTRKZRJBSA-N

LogP

-2.500900000000006

Topological Polar Surface Area

362.50999999999993 Ų

Hydrogen Bond Donor/Acceptor

13 / 23

Complexity

1850

Synonyms & References

English

  • 37025-55-1
  • CARBETOCIN [INN]
  • UNII-88TWF8015Y
  • BDBM50044677
  • DB01282
  • 88TWF8015Y
  • Carbetocin [USAN:INN:BAN]
  • LV-101
  • (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
  • Carbetocino
  • deamino-2-O-methyltyrosine-1-carbaoxytocin
  • Carbetocino [INN-Spanish]
  • NS00056256
  • 1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin
  • 1-[6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-12-sec-butyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide; 2,2,2-t;Carbetocin
  • ethyl?2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
  • O-METHYL-N-(4-SULFANYLBUTANOYL)-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-GLYCINAMIDE CYCLIC (1->5)-THIOETHER
  • GLYCINAMIDE, N-(4-MERCAPTO-1-OXOBUTYL)-O-METHYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-, CYCLIC (1->5)-THIOETHER
  • CARBETOCIN [MI]
  • CARBETOCIN [WHO-DD]
  • MFCD01076600
  • SCHEMBL39224
  • HS-2007
  • 1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin
  • CHEBI:59204
  • 1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin
  • Carbetocinum
  • CARBETOCIN [MART.]
  • Q5037853
  • Pabal
  • NCGC00485451-02

MDL Number

MFCD01076600

FAQ

What is 1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 37025-55-1)?
1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 37025-55-1) is a complex cyclic peptide derivative containing multiple amino and oxo groups. It features a thiaza macrocycle with substituents including 4-methoxybenzyl, 2-butanyl, and glycineamide moieties, making it a potential candidate for pharmaceutical research. The compound is characterized by its high molecular weight and specific stereochemistry, which may influence its biological activity.

What are the main uses of 1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 37025-55-1)?
This compound is primarily used in pharmaceutical research as a peptidomimetic agent, potentially targeting enzyme inhibition or receptor modulation. Its complex structure suggests applications in drug development for therapeutic purposes, including anti-inflammatory or neuroprotective treatments. It may also be utilized in biochemical studies to investigate molecular interactions and stability. The CAS number 37025-55-1 ensures accurate identification in scientific literature and industry applications.

Is 1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 37025-55-1) safe?
The safety of this compound depends on handling and exposure conditions. As a peptide derivative, it is generally considered low toxicity but requires proper precautions, such as wearing gloves and eye protection, during manipulation. Safety standards for chemical handling apply, and it should be used in well-ventilated areas. While no specific hazards are widely documented, its complex structure may necessitate adherence to laboratory safety protocols to ensure safe use in research and pharmaceutical contexts.

How should 1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 37025-55-1) be stored?
This compound should be stored in a cool, dry place (ideally 2-8°C), protected from light, and in airtight containers to maintain stability. It is sensitive to moisture and temperature fluctuations, so desiccation and refrigeration are recommended. Avoid exposure to humidity and direct light to prevent degradation, and ensure storage containers are sealed to preserve its chemical integrity for extended periods.

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Supplier Information

1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide — Hangzhou Guidance Biological Technology Co., Ltd.

Hangzhou Guidance Biological Technology Co., Ltd.

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1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide — TianMenHengChang Chemical Co Ltd

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1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide — Hubei Yangxin Pharmaceutical Technology Co., Ltd.

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