{1-[1'-Benzenesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl]-carbamic acid methyl ester
기본 정보
- 표준 SMILES
COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CN(S(=O)(=O)c6ccccc6)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C- InChIKey
PXUQJNJZVJLAPU-UHFFFAOYSA-N- 분자식
- C45H53N9O8S
- 평균 분자량
- 880 g/mol
이름 및 식별자
- 우선 이름
- {1-[1'-Benzenesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl]-carbamic acid methyl ester
- IUPAC
- methyl N-[1-[2-[5-[4-[4-[2-[1-(benzenesulfonyl)-3-[2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
이름 및 동의어
{1-[1'-Benzenesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl]-carbamic acid methyl ester{1-[1'-Benzenesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4']biimidazolyl-3'-carbonyl]-2-methyl-propyl}-carbamic acid methyl esterSCHEMBL203809PXUQJNJZVJLAPU-UHFFFAOYSA-N{1-[1'-Benzenesulfonyl-5-(4'-{2-[1-(2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1',2',4',5'-tetrahydro-1H-[2,4]biimidazolyl-3'-carbonyl]-2-methyl-propyl}-carbamic acid methyl ester
데이터베이스 식별자
- PubChem CID
- 66620333
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 220 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,680
관련 반응
6건
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