기본 정보
- CAS
862174-65-0- 표준 SMILES
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC)C1CCCCC1)C(C)(C)C)C(=O)O- InChIKey
XXQJZBUVSVHCQS-MZTAKCQMSA-N- 분자식
- C44H55N5O8
- 평균 분자량
- 781.9 g/mol
- 단동위원소 질량
- 781.40506372
이름 및 식별자
- 우선 이름
- (1R,2S)-1-{[(1R,2R,4S)-2-{(S)-1-[((S)-Cyclohexyl-methylcarbamoyl-methyl)-carbamoyl]-2,2-dimethyl-propylcarbamoyl}-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-cyclopentanecarbonyl]-amino}-2-vinyl-cyclopropanecarboxylic acid
- IUPAC
- trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
이름 및 동의어
CHEMBL228198SCHEMBL3047977XXQJZBUVSVHCQS-MZTAKCQMSA-NDTXSID401098545(1R,2S)-1-{[(1R,2R,4S)-2-{(S)-1-[((S)-Cyclohexyl-methylcarbamoyl-methyl)-carbamoyl]-2,2-dimethyl-propylcarbamoyl}-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-cyclopentanecarbonyl]-amino}-2-vinyl-cyclopropanecarboxylic acid862174-65-0(1R,2S)-1-[[(1R,2R,4S)-2-[[(1S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]cyclopentanecarbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid(2S)-N-[[(1R,2R,4S)-2-[[[(1R,2S)-1-Carboxy-2-ethenylcyclopropyl]amino]carbonyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]cyclopentyl]carbonyl]-3-methyl-L-valyl-2-cyclohexyl-N-methylglycinamide
데이터베이스 식별자
- CAS
862174-65-0- PubChem CID
- 15959337
- DTXSID
DTXSID401098545- ChEMBL
CHEMBL228198
물성
구조 계산 물성
- XLogP
- 6.3
- 극성 표면적
- 185 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,470
관련 반응
1건
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