Methyl 4-(2-{4-[({2-[(3-{[{2-[(5-methoxy-4,4-dimethyl-5-oxopentanoyl)(methyl)amino]ethyl}(pentan-3-yl)amino]methyl}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}carbonyl)amino]phenyl}ethyl)benzoate
기본 정보
- 표준 SMILES
CCC(CC)N(CCN(C)C(=O)CCC(C)(C)C(=O)OC)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCc4ccc(C(=O)OC)cc4)cc2)CCCC3)c1- InChIKey
LRCJUEQQDYKGPT-UHFFFAOYSA-N- 분자식
- C49H62N4O7S
- 평균 분자량
- 851.1 g/mol
- 단동위원소 질량
- 850.4339215
이름 및 식별자
- 우선 이름
- Methyl 4-(2-{4-[({2-[(3-{[{2-[(5-methoxy-4,4-dimethyl-5-oxopentanoyl)(methyl)amino]ethyl}(pentan-3-yl)amino]methyl}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}carbonyl)amino]phenyl}ethyl)benzoate
- IUPAC
- methyl 4-[2-[4-[[2-[[3-[[2-[(5-methoxy-4,4-dimethyl-5-oxopentanoyl)-methylamino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
이름 및 동의어
SCHEMBL15987404LRCJUEQQDYKGPT-UHFFFAOYSA-Nmethyl 4-(2-{4-[({2-[(3-{[{2-[(5-methoxy-4,4-dimethyl-5-oxopentanoyl)(methyl)amino]ethyl}(pentan-3-yl)amino]methyl}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}carbonyl)amino]phenyl}ethyl)benzoate
데이터베이스 식별자
- PubChem CID
- 90370138
물성
구조 계산 물성
- XLogP
- 9.7
- 극성 표면적
- 163 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,420
관련 반응
1건
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