6-{[1-(1-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-2,5,8,11,14-pentaoxahexadecanoyl)azetidin-3-yl]amino}-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
기본 정보
- CAS
2375432-47-4- 표준 SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1- InChIKey
XUJMNOQMXWVXQE-STHBVIMFSA-N- 분자식
- C55H76N10O12S
- 평균 분자량
- 1,101.3 g/mol
이름 및 식별자
- 우선 이름
- 6-{[1-(1-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-2,5,8,11,14-pentaoxahexadecanoyl)azetidin-3-yl]amino}-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
- IUPAC
- N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
- 영어명
- N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-6-((1-(19-((4R)-4-hydroxy-2-((1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidine-1-carbonyl)-20,20-dimethyl-17-oxo-3,6,9,12,15-pentaoxa-18-azahenicosanoyl)azetidin-3-yl)amino)pyrimidine-4-carboxamide
- 분자식
- C55H76N10O12S
- 분자량
- 1101.32
이름 및 동의어
2375432-47-4YS43-22CHEMBL4749319MS43226-{[1-(1-{[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-2,5,8,11,14-pentaoxahexadecanoyl)azetidin-3-yl]amino}-N-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamideEX-A6293BDBM50560741MS-31961EN300-44825918N-((S)-3-(3,4-ihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-6-((1-((S)-19-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidine-1-carbonyl)-20,20-dimethyl-17-oxo-3,6,9,12,15-pentaoxa-18-azahenicosanoyl)azetidin-3-yl)amino)pyrimidine-4-carboxamideN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 297 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 30
- 무거운 원자 수
- 78
- 형식 전하
- 0
- 복잡도
- 1,880
물리화학적 성질
- 끓는 점
- 1254.3 · 1254.3±65.0 °C(Predicted)
- 밀도
- 1.295 · 1.295±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 100 mg/mL · DMSO : 100 mg/mL (90.80 mM; Need ultrasonic)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 12.41 · 12.41±0.46(Predicted)
- 색상
- White to light yellow
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사12 곳
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