1-{[(10R,13S,16S,19S,22S)-13-(2-Amino-2-oxoethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]carbonyl}-L-prolyl-N~5~ -(diaminomethylene)-L-ornithylglycinamide | CAS No. 77453-01-1

1-{[(10R,13S,16S,19S,22S)-13-(2-Amino-2-oxoethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]carbonyl}-L-prolyl-N~5~ -(diaminomethylene)-L-ornithylglycinamide

Basic Information

CAS Number

77453-01-1

Molecular Formula

C53H77N13O11S2

Molecular Weight

1136.41 g/mol

AD

Basic Physical Properties

CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5

InChI

InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37-,38-,39-,40-,44-/m0/s1

InChIKey

SDFJYGJKEXYVCG-ZZTMPEIHSA-N

LogP

-0.5552000000000048

Topological Polar Surface Area

383.81999999999994 Ų

Hydrogen Bond Donor/Acceptor

15 / 24

Complexity

2150

Synonyms & References

English

  • 77453-01-1
  • 1-(beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid)-2-(O-ethyl-tyr)-4-val-arginine vasopressin
  • (2S)-N-[1-[(2-Amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
  • d(CH2)5Tyr(Et)Vdavp
  • Skf 101498
  • Argipressin, beta-mercapto-beta,beta-cyclopentamethylenepropionic acid(1)-O-ethyltyrosyl(2)-valine(4)-
  • d(CH2)5Tyr(Et)Vavp
  • SK&F 100398
  • Vasopressin, 1-(1-mercaptocyclohexaneacetic acid)-2-(O-ethyl-L-tyrosine)-4-L-valine-8-L-arginine-
  • SK&F 101498
  • d(CH2)5(Tyr(Et)2)vavp
  • d(CH2)5(D-Tyr(Et)2)vavp
  • SK&F-100398
  • Skf 100398
  • (D(CH2)51,TYR(ET)2,VAL4,ARG8)-VASOPRESSIN
  • 1-(1-MERCAPTOCYCLOHEXANEACETIC ACID)-2-(O-ETHYL-L-TYROSINE)-4-L-VALINE-8-L-ARGININEVASOPRESSIN
  • Glycinamide,O-ethyl-N-[(1-mercaptocyclohexyl)acetyl]-L-tyrosyl-L-phenylalanyl-L-valyl-L-aspara...
  • Glycinamide,O-ethyl-N-[(1-mercaptocyclohexyl)acetyl]-L-tyrosyl-L-phenylalanyl-L-valyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-ar
  • β-MERCAPTO-β,β-CYCLOPENTAMETHYLENE-PROPIONYL-TYR(ET)-PHE-VAL-ASN-CYS-PRO-ARG-GLY-NH2
  • 5)-disulfide (9CI)
  • Glycinamide,O-ethyl-N-[(1-mercaptocyclohexyl)acetyl]-L-tyrosyl-L-phenylalanyl-L-valyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginyl-,cyclic (1&reg
  • M.W. 1136.41 C53H77N13O11S2
  • type 1 arginine vasopressin antagonist

MDL Number

MFCD00076752

FAQ

What is 1-{[(10R,13S,16S,19S,22S)-13-(2-Amino-2-oxoethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]carbonyl}-L-prolyl-N~5~-(diaminomethylene)-L-ornithylglycinamide (CAS: 77453-01-1)?

This compound is a complex organic molecule with a unique structure. It contains a 11,14,17,20,23-pentaazaspiro[5.19]pentacosane backbone, featuring multiple functional groups such as amino, carbonyl, and ethoxy substituents. It is primarily used in pharmaceutical research for its potential therapeutic applications.

What are the main uses of 1-{[(10R,13S,16S,19S,22S)-13-(2-Amino-2-oxoethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]carbonyl}-L-prolyl-N~5~-(diaminomethylene)-L-ornithylglycinamide (CAS: 77453-01-1)?

This compound is mainly used in pharmaceutical research for its potential as a drug candidate, particularly in the field of medicinal chemistry. It is also utilized in laboratory settings for developing new drugs and studying biological processes.

Is 1-{[(10R,13S,16S,19S,22S)-13-(2-Amino-2-oxoethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]carbonyl}-L-prolyl-N~5~-(diaminomethylene)-L-ornithylglycinamide (CAS: 77453-01-1) safe?

This compound is generally safe when handled with proper precautions. Users should follow standard safety guidelines, including the use of personal protective equipment (PPE) such as gloves and goggles, to minimize exposure. It should be stored away from direct sunlight and in a cool, dry place to prevent degradation.

How should 1-{[(10R,13S,16S,19S,22S)-13-(2-Amino-2-oxoethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]carbonyl}-L-prolyl-N~5~-(diaminomethylene)-L-ornithylglycinamide (CAS: 77453-01-1) be stored?

This compound should be stored in a cool, dry place, away from direct sunlight and heat sources. It is recommended to use a closed container to prevent moisture and light exposure. The storage temperature should be maintained between 15-25°C (59-77°F) to ensure stability and prevent chemical degradation.

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