HCID86709652

(S)-1-{(S)-2-[(S)-2-((E)-(R)-2-Cyclopropylmethyl-pent-3-enoylamino)-3-methyl-butyrylamino]-propionyl}-hexahydro-pyridazine-3-carboxylic acid (R)-1-(7-vinyl-quinolin-2-yl)-ethyl ester

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E,2R)-2-(cyclopropylmethyl)pent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C35H47N5O5617.8 g/mol

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IDENTITY

结构与身份

标准SMILES: C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](/C=C/C)CC4CC4)C(C)C)N3)nc2c1
InChIKey: CWSQMWFKEZNEEL-ZZZCJYMUSA-N
分子式: C35H47N5O5
平均分子量: 617.8 g/mol
单同位素质量: 617.35771962

COMPUTED

结构计算性质

已同步

XLogP: 5.8
极性表面积: 130 Å²
氢键供体: 3
氢键受体: 7
可旋转键: 14
重原子: 45
形式电荷: 0
复杂度: 1,090

ALIASES

名称与别名

共 3 条

SCHEMBL15448104CWSQMWFKEZNEEL-ZZZCJYMUSA-N(S)-1-{(S)-2-[(S)-2-((E)-(R)-2-Cyclopropylmethyl-pent-3-enoylamino)-3-methyl-butyrylamino]-propionyl}-hexahydro-pyridazine-3-carboxylic acid (R)-1-(7-vinyl-quinolin-2-yl)-ethyl ester

REACTIONS

参与反应

1 条

uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09145441B2

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