기본 정보
- 표준 SMILES
CC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)c1C- InChIKey
BABJQSHETPEQIF-VOULMWPJSA-N- 분자식
- C34H47N3O5S
- 평균 분자량
- 609.8 g/mol
- 단동위원소 질량
- 609.32364278
이름 및 식별자
- 우선 이름
- (3S,4aS,8aS)-2-[(2R, 3R)-3-(3-acetoxy-2-methylbenzoylamino)-2-hydroxy-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide
- IUPAC
- [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
이름 및 동의어
245414-50-0BABJQSHETPEQIF-VOULMWPJSA-N(3S, 4aS, 8aS)-2-[(2R, 3R)-3-(3-acetoxy-2-methyl-benzoylamino)-2-hydroxy-4-phenylthiobutyl]-decahydroisoquinoline-3-carboxylic acid t-butylamide(3S, 4aS, 8aS)-2-[(2R, 3R)-3-(3-acetoxy-2-methyl-benzoylamino)-2-hydroxy-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide(3S, 4aS, 8aS)-2-[(2R, 3R)-3-(3-acetoxy-2-methylbenzoylamino)-2-hydroxy-4-phenylthiobutyl]decahydroisoquinoline-3 carboxylic acid t-butylamide(3S, 4aS, 8aS)-2-[(2R, 3R)-3-(3-acetoxy-2-methylbenzoylamino)-2-hydroxy-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide(3S,4aS,8aS)-2-[(2R, 3R)-3-(3-acetoxy-2-methylbenzoylamino)-2-hydroxy-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide(3S,4aS,8aS)-2-[(2R,3R)-3-(3-acetoxy-2-methylbenzoylamino)-2-hydroxy-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide
데이터베이스 식별자
- PubChem CID
- 15433299
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 935
관련 반응
9건
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