(S)-2-({(3S,8S)-7-Benzoyl-3-[4-(3,3-dimethyl-butoxy)-phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-propionic acid (HCID 58327144)

기본 정보

표준 SMILES: Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccccc3)O[C@@H](c3ccc(OCCC(C)(C)C)cc3)CO5)C(=O)O)cc2)c1C
InChIKey: CTZKSPHCDYFBMK-IWJNXRQDSA-N
분자식: C47H49N3O7
평균 분자량: 767.9 g/mol

이름 및 식별자

우선 이름: (S)-2-({(3S,8S)-7-Benzoyl-3-[4-(3,3-dimethyl-butoxy)-phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-propionic acid
IUPAC: (2S)-2-[[(3S,8S)-7-benzoyl-3-[4-(3,3-dimethylbutoxy)phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

이름 및 동의어

SCHEMBL2016920CHEMBL3892600CTZKSPHCDYFBMK-IWJNXRQDSA-NBDBM190094US9175003, 303(S)-2-({(3S,8S)-7-Benzoyl-3-[4-(3,3-dimethyl-butoxy)-phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-amino)-3-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-propionic acid

데이터베이스 식별자

PubChem CID: 58327144
ChEMBL: CHEMBL3892600

물성

구조 계산 물성

XLogP: 8.5
극성 표면적: 127 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 12
무거운 원자 수: 57
형식 전하: 0
복잡도: 1,330

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