(R)-4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
기본 정보
- CAS
1253955-20-2- 표준 SMILES
Cc1ccc(C(=O)OCc2ccc([C@H](CNC(=O)OC(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1- InChIKey
SGFXAHNZJCLVFE-LJAQVGFWSA-N- 분자식
- C33H35N3O5
- 평균 분자량
- 553.6 g/mol
- 단동위원소 질량
- 553.25767123
이름 및 식별자
- 우선 이름
- (R)-4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
- IUPAC
- [4-[(2R)-1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
- 영어명
- (R)-4-(3-((tert-butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
- 분자식
- C33H35N3O5
- 분자량
- 553.65
이름 및 동의어
Netarsudil Impurity 11253955-20-2(R)-4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate6MGQ5NNR48SCHEMBL173486SGFXAHNZJCLVFE-LJAQVGFWSA-N(R)-4-(3-(tert-butoxycarbonylamino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate[4-[(1R)-1-[[[(1,1-Dimethylethoxy)carbonyl]amino]methyl]-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl 2,4-dimethylbenzoate4-(3-((tert-Butoxycarbonyl)amino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate, (R)-Benzoic acid, 2,4-dimethyl-, [4-[(1R)-1-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl esterNetarsudil Impurity 2Rhopressa Isomer Impurity 4
데이터베이스 식별자
- CAS
1253955-20-2- PubChem CID
- 66613359
- UNII
- 6MGQ5NNR48
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 881
물리화학적 성질
- 끓는 점
- 780.8 · 780.8±60.0 °C(Predicted)
- 밀도
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.04 · 12.04±0.46(Predicted)
화학 및 산업
상·하류 제품 정보
상류 원료
관련 반응
2건
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