기본 정보
- CAS
2103278-86-8- 표준 SMILES
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1- InChIKey
HPKJGHVHQWJOOT-ZJOUEHCJSA-N- 분자식
- C25H32N4O4
- 평균 분자량
- 452.5 g/mol
- 단동위원소 질량
- 452.24235551
개요
N-[(2S)-3-cyclohexyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1H-indole-2-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 M). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, an aldehyde, an oligopeptide, an indolecarboxamide and a member of pyrrolidin-2-ones.
이름 및 식별자
- 우선 이름
- Bofutrelvir
- IUPAC
- N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
- 영어명
- 1H-Indole-2-carboxamide, N-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]-
- 분자식
- C25H32N4O4
- 분자량
- 452.55
이름 및 동의어
Bofutrelvir2103278-86-8Mpro inhibitor 11AT5UX5SKK2SMPI-10FB20011H-Indole-2-carboxamide, N-((1S)-1-(cyclohexylmethyl)-2-(((1S)-1-formyl-2-((3S)-2-oxo-3-pyrrolidinyl)ethyl)amino)-2-oxoethyl)-FB-2001N-((S)-3-Cyclohexyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)-propan-2-yl)amino)propan-2-yl)-1H-indole-2-carboxamideDC402234DC-402234RefChem:917442
이름 더 보기
SARS-CoV-2 main protease inhibitor 11aDC-402234|||MPro Inhibitor 11a|||FB20011H-Indole-2-carboxamide, N-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]-
MPI10MPI 10FB 2001UNII-T5UX5SKK2SN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamideCoronavirus protease 3clpro inhibitor 11AN-((S)-3-Cyclohexyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)propan-2-yl)-1H-indole-2-carboxamideN-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide
데이터베이스 식별자
- CAS
2103278-86-8- PubChem CID
- 145343771
- ChEMBL
CHEMBL4796938- ChEBI
CHEBI:152560- UNII
- T5UX5SKK2S
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 120 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 723
물리화학적 성질
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml
- 물리적 상태
- 결정성 고체
- 색상
- White to light yellow
- InChIKey
- HPKJGHVHQWJOOT-ZJOUEHCJSA-N
- SMILES
- O=C(N[C@@H](CC1CCCCC1)C(N[C@@H](C[C@H]2C(NCC2)=O)C=O)=O)C3=CC4=CC=CC=C4N3
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
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