1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]car bonyl}-L-prolyl-L-leucylglycinamide | CAS No. 50-56-6

Basic Information

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CAS Number

50-56-6

Molecular Formula

C43H66N12O12S2

Molecular Weight

1007.21 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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

192-194°C

Boiling Point

1533.3°C at760mmHg

Water Solubility

Soluble in water.

Flash Point

881.1°C

Refractive Index

1.554

Vapor Pressure

0mmHg at 25°C

Specific Rotation

D22 -26.2° (c = 0.53)

SMILES

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

InChI

InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

InChIKey

XNOPRXBHLZRZKH-DSZYJQQASA-N

LogP

-3.608600000000008

Topological Polar Surface Area

399.5299999999999 Å²

Hydrogen Bond Donor/Acceptor

16 / 24

Complexity

1870

Safety Information

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Hazard Statement

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

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

BDBM50205990
Oxytocin [USP:INN:BAN:JAN]
a-Hypophamine
GTPL2176
Syntocin
OXYTOCIN (USP-RS)
Oxytocin,(S)
OXYTOCIN (MART.)
Oxytocine [INN-French]
Oxoject
BCBcMAP01_000094
HSDB 2182
C43-H66-N12-O12-S2
Glycinamide, L-cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-propyl-L-leucyl-, cyclic (1-6)-di-
D00089
TNX1900
Oxytocin-(leucine-5,5,5-d3, glycine-2,2-d2) trifluoroacetate salt
Synpitan
OXYTOCIN 10 USP UNITS IN DEXTROSE 5%
OXYTOCIN
Nobitocin S
Oxitocina
Otx
TI-001
Utedrin
Oxytocin acetate
BRN 3586108
A828179
L-Cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucylglycinamide cyclic (1-6)-disulfide
1-(((4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-((1S)-1-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl)carbonyl)-L-prolyl-L-leucylglycinamide
Oxytocin [USAN:BAN:INN:JAN]

MDL Number

MFCD00076731

FAQ

What is 1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 50-56-6)?

1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucylglycinamide is a complex synthetic compound with the CAS number 50-56-6. It contains multiple amino and oxo groups, as well as a cyclic structure with sulfur and nitrogen atoms. This compound is known for its intricate molecular architecture and is often used in pharmaceutical research due to its potential biological activities.

What are the main uses of 1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 50-56-6)?

This compound is primarily used in pharmaceutical research for its potential therapeutic applications, particularly in the development of drugs targeting neurological and inflammatory conditions. It also finds use in biochemistry studies due to its structural complexity and functional groups, which make it a valuable tool for understanding protein interactions and enzyme mechanisms.

Is 1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 50-56-6) safe?

The safety of this compound depends on its specific application and handling conditions. It is generally considered safe in controlled research environments, but proper protective measures such as gloves and ventilation should be used. Safety data is limited, so it is essential to follow established guidelines and consult safety data sheets for comprehensive information.

How should 1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-leucylglycinamide (CAS: 50-56-6) be stored?

This compound should be stored in a cool, dry, and dark place, away from moisture and direct light. It is recommended to use airtight containers to prevent degradation and contamination. Maintaining a stable temperature below 25°C and avoiding exposure to air and humidity will help ensure its integrity and prolong shelf life.