(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid

HCID 55891

基本情報

CAS: 1217600-34-4
標準SMILES: CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
InChIKey: BIDNLKIUORFRQP-FKDWWROVSA-N
分子式: C30H46NO7P
平均分子量: 563.7 g/mol
単同位体質量: 563.30118944

概要

Fosinopril is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a prodrug. It is a phosphinic ester and a L-proline derivative. It is functionally related to a fosinoprilat. It is a conjugate acid of a fosinopril(1-).

名称と識別子

優先名称: (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
IUPAC: (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
英語名: BIDNLKIUORFRQP-FKDWWROVSA-N
分子式: C30H46NO7P
分子量: 563.66

名称と別名

Fosinopril impurity C474519-28-3(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid(2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolineSR-05000001490FOSINOPRIL EP IMPURITY Cstarbld00179348B3FLG23GNSCHEMBL156261217600-34-4CHEMBL3306578

名称をさらに表示

Fosinopril Sodium Impurity 3（Fosinopril Sodium EP Impurity C)D-Proline, 4-cyclohexyl-1-[2-[[2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-, (4R)-rel-

BIDNLKIUORFRQP-FKDWWROVSA-NHMS2089P08HMS3715N21EBC-12085AKOS015961605AC-8775CCG-221190Rel-(2S,4S)-4-cyclohexyl-1-(2-((2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetyl)pyrrolidine-2-carboxylic acid

データベース識別子

CAS: 1217600-34-4、98048-97-6
PubChem CID: 55891
DTXSID: DTXSID1023079
ChEMBL: CHEMBL3306578
ChEBI: CHEBI:5163
UNII: 8B3FLG23GN
EC Number: 112-428-6

物性

構造計算による物性

XLogP: 6.2
極性表面積: 110 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 15
重原子数: 39
形式電荷: 0
複雑度: 850

実験および物理化学的性質

LogP6.3

Solubility1.01e-03 g/L

Melting Point149 - 153 °C

Physical DescriptionSolid

物理化学的性質

沸点: 705.7 · 705.7±70.0 °C(Predicted)
比重(密度): 1.173 · 1.173±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.38 · 3.38±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (100%)

化学と産業

薬理情報

ATC CodeC09AA09

Cellular LocationsExtracellular

Metabolite PathwaysFosinopril Action Pathway

サプライヤー5 社

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

孟成科技（上海）有限公司400-820-6829 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

BOC Sciences16314854226 · [email protected]

湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]

化合物ノート

読み込み中…