기본 정보
- 표준 SMILES
CCCCC(CC)COC(=O)ON=C(N)c1cccc(CONC(=O)C2c3ccccc3C(=O)N(C3CCCCC3NS(C)(=O)=O)C2c2ccc(Cl)cc2Cl)c1- InChIKey
MTXDANROIYXCRC-UHFFFAOYSA-N- 분자식
- C40H49Cl2N5O8S
- 평균 분자량
- 830.8 g/mol
이름 및 식별자
- 우선 이름
- (3RS,4RS)-N-[(3-{amino[({[(2-ethyl hexyl)oxy]carbonyl}oxy)imino]methyl}benzyl)oxy]-3-(2,4-dichlorophenyl)-2-{(1SR,2SR)-2-[(methylsulfonyl)amino]cyclohexyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
- IUPAC
- [[amino-[3-[[[3-(2,4-dichlorophenyl)-2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]methylidene]amino] 2-ethylhexyl carbonate
이름 및 동의어
SCHEMBL3077345MTXDANROIYXCRC-UHFFFAOYSA-N(3RS,4RS)-N-[(3-{amino[({[(2-ethyl hexyl)oxy]carbonyl}oxy)imino]methyl}benzyl)oxy]-3-(2,4-dichlorophenyl)-2-{(1SR,2 SR)-2-[(methylsulfonyl)amino]cyclohexyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide(3RS,4RS)-N-[(3-{amino[({[(2-ethyl hexyl)oxy]carbonyl}oxy)imino]methyl}benzyl)oxy]-3-(2,4-dichlorophenyl)-2-{(1SR,2SR)-2-[(methylsulfonyl)amino]cyclohexyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
데이터베이스 식별자
- PubChem CID
- 72303604
물성
구조 계산 물성
- XLogP
- 7.9
- 극성 표면적
- 187 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,450
관련 반응
3건
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