4-[(S)-4-tert-butoxycarbonyl-2-({5-[2-((S)-2-carboxy-pyrrolidin-1-yl)-2-oxoethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}amino)butyryl]piperazine-1-carboxylic acid ethyl ester | 1163790-69-9

分子结构分类

有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物

中文名称

——

中文别名

——

英文名称

4-[(S)-4-tert-butoxycarbonyl-2-({5-[2-((S)-2-carboxy-pyrrolidin-1-yl)-2-oxoethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}amino)butyryl]piperazine-1-carboxylic acid ethyl ester

英文别名

4-[(S)-4-tert-butoxycarbonyl-2-({5-[2-((S)-2-carboxy-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid ethyl ester；(2S)-1-[2-[5-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrazol-3-yl]oxyacetyl]pyrrolidine-2-carboxylic acid

CAS

1163790-69-9

化学式

C₃₃H₄₄N₆O₁₀

mdl

——

分子量

684.747

InChiKey

WRAOAIUDCPGFBM-ZCYQVOJMSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

2.2
重原子数：

49
可旋转键数：

15
环数：

4.0
sp3杂化的碳原子比例：

0.55
拓扑面积：

190
氢给体数：

2
氢受体数：

11

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	4-[(S)-2-({5-[2-((S)-2-benzyloxycarbonyl-pyrrolidin-1-yl)-2-oxoethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}amino)-4-tert-butoxycarbonylbutyryl]piperazine-1-carboxylic acid ethyl ester	1163790-68-8	C₄₀H₅₀N₆O₁₀	774.871
——	4-{(S)-4-tert-butoxycarbonyl-2-[(5-carboxymethoxy-1-phenyl-1H-pyrazole-3-carbonyl)amino]butyryl}piperazine-1-carboxylic acid ethyl ester	1163790-67-7	C₂₈H₃₇N₅O₉	587.63
——	4-{(S)-2-[(5-benzyloxycarbonylmethoxy-1-phenyl-1H-pyrazole-3-carbonyl)amino]-4-tert-butoxycarbonylbutyryl}piperazine-1-carboxylic acid ethyl ester	1163790-66-6	C₃₅H₄₃N₅O₉	677.755

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-ethylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-76-8	C₃₁H₄₁N₇O₉	655.708
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-(methylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-75-7	C₃₀H₃₉N₇O₉	641.681
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-propylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-77-9	C₃₂H₄₃N₇O₉	669.735
——	4-{(S)-4-carboxy-2-[(5-{2-oxo-2-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-85-9	C₃₃H₄₃N₇O₉	681.746
——	4-{(S)-4-carboxy-2-[(5-{2-oxo-2-[(S)-2-(piperidine-1-carbonyl)-pyrrolidin-1-yl]-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-86-0	C₃₄H₄₅N₇O₉	695.773
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-tert-butylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-80-4	C₃₃H₄₅N₇O₉	683.762
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-isopropylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-78-0	C₃₂H₄₃N₇O₉	669.735
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-(cyclobutylmethyl-carbamoyl)-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-88-2	C₃₄H₄₅N₇O₉	695.773
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-cyclopentylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-81-5	C₃₄H₄₅N₇O₉	695.773
——	(4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid	1163790-63-3	C₃₂H₄₁N₇O₉	667.719
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-73-5	C₃₃H₄₃N₇O₉	681.746
——	4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-(cyclobutyl-methyl-carbamoyl)-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester	1163790-92-8	C₃₄H₄₅N₇O₉	695.773
——	4-[(S)-4-carboxy-2-({5-[2-(3-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid ethyl ester	1163792-56-0	C₃₃H₄₃N₇O₉	681.746

反应信息

作为反应物：

描述：

4-[(S)-4-tert-butoxycarbonyl-2-({5-[2-((S)-2-carboxy-pyrrolidin-1-yl)-2-oxoethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}amino)butyryl]piperazine-1-carboxylic acid ethyl ester 、环丁基胺在 1-羟基苯并三唑、 1,2-二氯乙烷、 N,N-二异丙基乙胺、三氟乙酸作用下，以 N,N-二甲基甲酰胺、二氯甲烷为溶剂，反应 24.33h，以36%的产率得到4-{(S)-4-carboxy-2-[(5-{2-[(S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl]-2-oxo-ethoxy}-1-phenyl-1H-pyrazole-3-carbonyl)-amino]-butyryl}-piperazine-1-carboxylic acid ethyl ester

参考文献：

名称：

Identification of High-Affinity