(S)-1-((S)-2-{(S)-2-[2-(2-Hydroxy-ethyl)-2-methyl-but-3-enoylamino]-3-methyl-butyrylamino}-propionyl)-hexahydro-pyridazine-3-carboxylic acid [(R)-1-(7-bromo-quinolin-2-yl)-ethyl]-amide
기본 정보
- 표준 SMILES
C=CC(C)(CCO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1)C(C)C- InChIKey
VQQJDOCQUKXRBB-GVWHBMLBSA-N- 분자식
- C31H43BrN6O5
- 평균 분자량
- 659.6 g/mol
- 단동위원소 질량
- 658.24783
이름 및 식별자
- 우선 이름
- (S)-1-((S)-2-{(S)-2-[2-(2-Hydroxy-ethyl)-2-methyl-but-3-enoylamino]-3-methyl-butyrylamino}-propionyl)-hexahydro-pyridazine-3-carboxylic acid [(R)-1-(7-bromo-quinolin-2-yl)-ethyl]-amide
- IUPAC
- (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
이름 및 동의어
SCHEMBL15448138VQQJDOCQUKXRBB-GVWHBMLBSA-N(S)-1-((S)-2-{(S)-2-[2-(2-Hydroxy-ethyl)-2-methyl-but-3-enoylamino]-3-methyl-butyrylamino}-propionyl)-hexahydro-pyridazine-3-carboxylic acid [(R)-1-(7-bromo-quinolin-2-yl)-ethyl]-amide
데이터베이스 식별자
- PubChem CID
- 86709659
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 153 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,010
관련 반응
2건
화합물 노트
불러오는 중…