HCID86678422

N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(2S)-3-(4-hydroxyphenyl)-1-(1,2-oxazinan-2-yl)-1-oxopropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide trifluoroacetate

(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid

C45H73F3N6O11931.1 g/mol

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IDENTITY

结构与身份

标准SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIKey: KVVDVOFRBRQMMO-UDWDHJAXSA-N
分子式: C45H73F3N6O11
平均分子量: 931.1 g/mol
单同位素质量: 930.52894165

COMPUTED

结构计算性质

已同步

极性表面积: 216 Å²
氢键供体: 5
氢键受体: 15
可旋转键: 21
重原子: 65
形式电荷: 0
复杂度: 1,410

ALIASES

名称与别名

共 2 条

N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(2S)-3-(4-hydroxyphenyl)-1-(1,2-oxazinan-2-yl)-1-oxopropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide trifluoroacetateSCHEMBL14762841

REACTIONS

参与反应

1 条

uspto-grants-2015_03 · 10.6084/m9.figshare.5104873.v1 · US08992932B2

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