(1R,2S,5S)-N-(4-Amino-1-Cyclobutyl-3,4-Dioxobutan-2-Yl)-3-((S)-2-(3-(Tert-Butyl)Ureido)-3,3-Dimethylbutanoyl)-6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane-2-Carboxamide (1R,2S,5S)-N-(4-氨基-1-环丁基-3,4-二氧代丁烷-2-基)-3-[(2S)-2-(叔丁基氨基甲酰氨基)-3,3-二甲基丁酰基]-6,6-二甲基-3-氮杂双环[3.1.0]己烷-2-甲酰胺
CAS 394730-60-0 MFCD94730600
化学结构图
SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
化学属性
| Mol. Weight | 519.68 |
|---|---|
| Mol. Formula | C27H45N5O5 |
| Appearance | Off-white to pale yellow solid powder |
| Solubility | Soluble in DMSO. |
别名和识别编码
| CAS Number | 394730-60-0 |
|---|---|
| Chemical Name | (1R,2S,5S)-N-(4-Amino-1-Cyclobutyl-3,4-Dioxobutan-2-Yl)-3-((S)-2-(3-(Tert-Butyl)Ureido)-3,3-Dimethylbutanoyl)-6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane-2-Carboxamide |
| Synonym | (1R,2S,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide EBP 520 EBP 520; EBP520; EBP-520; SCH503034; SCH-503034; SCH 503034; Boceprevir; trade name: Victrelis. |
| Chemical Name Translation | (1R,2S,5S)-N-(4-氨基-1-环丁基-3,4-二氧代丁烷-2-基)-3-[(2S)-2-(叔丁基氨基甲酰氨基)-3,3-二甲基丁酰基]-6,6-二甲基-3-氮杂双环[3.1.0]己烷-2-甲酰胺 |
| Formula | C27H45N5O5 |
| IUPAC Name | (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-((S)-2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| InChIKey | LHHCSNFAOIFYRV-DOVBMPENSA-N |
| InChI | InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 |
| Canonical SMILES | O=C([C@@H]1[C@@]2([H])C(C)(C)[C@@]2([H])CN1C([C@@H](NC(NC(C)(C)C)=O)C(C)(C)C)=O)NC(C(C(N)=O)=O)CC3CCC3 |
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分类
- Aromatics
- Chiral Reagents
- Heterocycles
- Pharmaceuticals
- Intermediates & Fine Chemicals
产品应用
- Boceprevir (INN, trade name Victrelis) is a protease inhibitor used as a treatment for hepatitis C genotype 1. It binds to HCV nonstructural 3 NS3 (HCV) active site. It was being developed by Schering-Plough, but is now being developed by Merck since Schering was acquired in 2009. It was approved by the FDA on May 13, 2011.
相关文献及参考
- Malcolm, B., et al.: Antimicrob. Agents Chemother., 50, 1013
