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番号：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

基本情報

編集器で閲覧

CAS番号

77453-01-1

分子式

C53H77N13O11S2

分子量

1136.41 g/mol

化学分類

基礎化学原料有機化学品カルボン酸類

基礎化学原料有機化学品エーテル類

基礎化学原料有機化学品アミン類

基礎化学原料有機化学品複素環化合物

医薬化学品医薬中間体複素環中間体

精密化学品染料および顔料有機染料

精密化学品界面活性剤アニオン性界面活性剤

実験室化学品研究用化学品生化学試薬

基本的な物理特性

SMILES

編集器で閲覧

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

トポロジカル極性表面積

383.81999999999994 Å²

水素結合ドナー/アクセプター

15 / 24

複雑度

2150

同義語と引用データ

英語

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