(S)-methyl 2-((2R,3R)-3-((S)-1-((6S,9S,12S,13R)-12-((S)-sec-butyl)-6,9-diisopropyl-13-methoxy-2,2,5,11-tetramethyl-4,7,10-trioxo-3-oxa-5,8,11-triazapentadecan-15-oyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoate | 1415246-61-5

分子结构分类

有机化合物 - 有机酸及其衍生物 - 肽模拟物

中文名称

——

中文别名

——

英文名称

(S)-methyl 2-((2R,3R)-3-((S)-1-((6S,9S,12S,13R)-12-((S)-sec-butyl)-6,9-diisopropyl-13-methoxy-2,2,5,11-tetramethyl-4,7,10-trioxo-3-oxa-5,8,11-triazapentadecan-15-oyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoate

英文别名

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

(S)-methyl 2-((2R,3R)-3-((S)-1-((6S,9S,12S,13R)-12-((S)-sec-butyl)-6,9-diisopropyl-13-methoxy-2,2,5,11-tetramethyl-4,7,10-trioxo-3-oxa-5,8,11-triazapentadecan-15-oyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoate化学式

CAS

1415246-61-5

化学式

C₄₅H₇₅N₅O₁₀

mdl

——

分子量

846.118

InChiKey

AYJVLLSXROXCSM-LMPBRMKVSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

919.5±65.0 °C(Predicted)
密度：

1.105±0.06 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

6
重原子数：

60
可旋转键数：

24
环数：

2.0
sp3杂化的碳原子比例：

0.73
拓扑面积：

173
氢给体数：

2
氢受体数：

10

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
——	(S)-methyl 2-((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((tert-butoxycarbonyl)amino)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoate	1415246-55-7	C₃₉H₆₄N₄O₉	732.959
——	methyl (S)-2-((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-amino-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoate	669074-47-9	C₃₄H₅₆N₄O₇	632.841
——	tert-butyl (S)-2-((1R,2R)-1-methoxy-3-(((S)-1-methoxy-1-oxo-3-phenylpropan-2-yl)amino)-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate	161485-82-1	C₂₄H₃₆N₂O₆	448.56
——	(2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((tert-butoxycarbonyl)amino)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoic acid	1415246-54-6	C₂₉H₅₃N₃O₈	571.755
——	(S)-tert-butyl 2-((1R,2R)-1-methoxy-2-methyl-3-((4R,5S)-4-methyl-2-oxo-5-phenyloxazolidin-3-yl)-3-oxopropyl)pyrrolidine-1-carboxylate	180715-99-5	C₂₄H₃₄N₂O₆	446.544
——	tert-butyl (2S)-2-[(1R,2R)-1-hydroxy-2-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]pyrrolidine-1-carboxylate	133645-51-9	C₂₃H₃₂N₂O₆	432.517
(S)-2-((1R,2R)-3-(苄氧基)-1-甲氧基-2-甲基-3-氧代丙基)吡咯烷-1-甲	benzyl (2R,3R,2'S)-3-(N-tert-butoxycarbonyl-2'-pyrrolidinyl)-3-methoxy-2-methylpropanoate	149606-97-3	C₂₁H₃₁NO₅	377.481
((2R,3R)-3-((S)-1-(tert丁氧基羰基)吡咯烷-2-基)-3-甲氧基-2-甲基丙酸	N-Boc-(2R,3R,4S)-dolaproine	120205-50-7	C₁₄H₂₅NO₅	287.356

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	N-(tert-butoxycarbonyl)-N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide	1369427-27-9	C₄₄H₇₃N₅O₁₀	832.091
澳瑞他汀F	auristatin F	163768-50-1	C₄₀H₆₇N₅O₈	746.001
——	mmaf	745017-94-1	C₃₉H₆₅N₅O₈	731.974
——	((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((S)-14-(aminooxy)-2-isopropyl-3-methyl-6,9,12-trioxa-3-azatetradecanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)-L-phenylalanine	1415246-35-3	C₄₇H₈₂N₆O₁₂	923.201
——	(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-(2-aminooxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide	1415329-31-5	C₄₄H₇₇N₇O₉	848.137
——	((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((S)-14-((1,3-dioxoisoindolin-2-yl)oxy)-2-isopropyl-3-methyl-6,9,12-trioxa-3-azatetradecanamido)-N,3-