기본 정보
- 표준 SMILES
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2nc3ccccc3n2C)C1=O)C(C)(C)C)C(C)(C)C- InChIKey
WWMKDEAILOAEKA-FIKVVLBDSA-N- 분자식
- C49H62N8O6
- 평균 분자량
- 859.1 g/mol
이름 및 식별자
- 우선 이름
- methyl (1S)-1-[({(1S,3S,4S)-4-[((2S)-3,3-dimethyl-2-{3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1-imidazolidinyl}butanoyl)amino]-3-hydroxy-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamate
- IUPAC
- methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
이름 및 동의어
CHEMBL450564WWMKDEAILOAEKA-FIKVVLBDSA-Nmethyl (1S)-1-[({(1S,3S,4S)-4-[((2S)-3,3-dimethyl-2-{3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1-imidazolidinyl}butanoyl)amino]-3-hydroxy-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamatemethyl(1S)-1-[({(1s,3s,4s)-4-[((2s)-3,3-dimethyl-2-{3-[(1-methyl-1h-benzimidazol-2-yl)methyl]-2-oxo-1-imidazolidinyl}butanoyl)amino]-3-hydroxy-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamate
데이터베이스 식별자
- PubChem CID
- 42625555
- ChEMBL
CHEMBL450564
물성
구조 계산 물성
- XLogP
- 6.9
- 극성 표면적
- 171 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,500
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