Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
AT6 · (2S,4R)-1-[(2R)-3-({2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethyl}sulfanyl)-2-acetamido-3-methylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
![(2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide 분자 구조식](/img/chemical/124201839.png)
식별자 및 물리적 특성
| CAS No. | 2098836-50-9 |
|---|---|
| 분자식 | C48H58ClN9O7S3 |
| 평균 분자량 | 1,004.7 g/mol |
| 단동위원소 질량 | 1,003.3309864 g/mol |
| SMILES | CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 |
| InChIKey | ZCEIHPCVOJGWHG-TZPPCSJFSA-N |
| PubChem CID | 124201839 |
| ChEMBL | CHEMBL4740730 |
화학 및 물리적 성질
| XLogP | 4.6 |
|---|---|
| 극성 표면적 | 284 |
| 수소 결합 공여자 수 | 4 |
| 수소 결합 수용자 수 | 14 |
| 회전 가능 결합 수 | 20 |
| 무거운 원자 수 | 68 |
| 형식 전하 | 0 |
| 복잡도 | 1,740 |
| 밀도 | 1.41±0.1 g/cm3(Predicted) |
| 저장 조건 | Store at -20°C, protect from light, stored under nitrogen |
| 용해도 | DMSO에 용해됨 |
| 물리적 상태 | Solid |
| pKa(산도 계수) | 14.05±0.40(Predicted) |
| 색상 | White to off-white |