4-nitrobenzyl(5R,6S)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-[2-(4-nitrobenzyloxycarbonylamino)-ethylthio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
기본 정보
- 표준 SMILES
CC(C)(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12- InChIKey
IBKQLCHDZCDUPA-XRKRLSELSA-N- 분자식
- C35H33N5O14S
- 평균 분자량
- 779.7 g/mol
- 단동위원소 질량
- 779.17447192
이름 및 식별자
- 우선 이름
- 4-nitrobenzyl(5R,6S)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-[2-(4-nitrobenzyloxycarbonylamino)-ethylthio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
- IUPAC
- (4-nitrophenyl)methyl (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
이름 및 동의어
SCHEMBL11001833IBKQLCHDZCDUPA-XRKRLSELSA-N4-nitrobenzyl(5R,6S)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-[2-(4-nitrobenzyloxycarbonylamino)-ethylthio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
데이터베이스 식별자
- PubChem CID
- 18599213
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 283 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,480
관련 반응
1건
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