기본 정보
- CAS
173094-28-5- 표준 SMILES
O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)OCc1ccccn1- InChIKey
PKBPUJCUWPCIQB-XGXWMDOZSA-N- 분자식
- C46H44N6O7
- 평균 분자량
- 792.9 g/mol
- 단동위원소 질량
- 792.32714776
이름 및 식별자
- 우선 이름
- 2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamate
- IUPAC
- pyridin-2-ylmethyl N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-2-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]carbamate
이름 및 동의어
CHEMBL313767173094-28-5Carbamic acid, ((2-hydroxy-1,4-bis(phenylmethyl)-1,4-butanediyl)bis(iminocarbonyl-2,1-phenylene))bis-, bis(2-pyridinylmethyl) ester, (1S-(1R*,2R*,4R*))-Carbamic acid, [[2-hydroxy-1,4-bis(phenylmethyl)-1,4-butanediyl]bis(iminocarbonyl-2,1-phenylene)]bis-, bis(2-pyridinylmethyl) ester, [1S-(1R*,2R*,4R*)]-DTXSID40938297BDBM502857012-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-5-phenyl-4-[[2-(2-pyridylmethoxycarbonylamino)benzoyl]amino]pentyl]carbamoyl]phenyl]carbamateN,N'-(3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis[2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)benzene-1-carboximidic acid]N,N'-[(2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl]bis[2-({hydroxy[(pyridin-2-yl)methoxy]methylidene}amino)benzene-1-carboximidic acid]
데이터베이스 식별자
- CAS
173094-28-5- PubChem CID
- 468437
- DTXSID
DTXSID40938297- ChEMBL
CHEMBL313767
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 181 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,290
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