Monodes(N-carboxymethyl)valine Daclatasvir
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기본 정보
- CAS
1007884-60-7- 표준 SMILES
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)C(C)C- InChIKey
BHLPGQSNBFUPQA-FMYROPPKSA-N- 분자식
- C33H39N7O3
- 평균 분자량
- 581.7 g/mol
이름 및 식별자
- 우선 이름
- Monodes(N-carboxymethyl)valine Daclatasvir
- IUPAC
- methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
- 영어명
- Daclatasvir Impurity F
- 분자식
- C33H39N7O3
- 분자량
- 581.71
이름 및 동의어
Monodes(N-carboxymethyl)valine Daclatasvir1007884-60-7methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamateDaclatasvir Impurity A (TFA)Daclatasvir Impurity 22Daclatasvir Impurity 40Daclatasvir Impurity 53RMT4Q5CL79orb1692469SCHEMBL10117324SCHEMBL12160079BHLPGQSNBFUPQA-FMYROPPKSA-N
이름 더 보기
Daclatasvir Impurity Fmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-{5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]butan-2-yl]carbamateMethyl ((S)-3-methyl-1-oxo-1-((S)-2-(5-(4''-(2-((S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1''-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)butan-2-yl)carbamateDaclatasvir Monodes(N-carboxymethyl)valine: N-[(1S)-2-Methyl-1-[[(2S)-2-[5-[4'-[2-[(2S)-2-pyrrolidinyl]-1H-imidazol-5-yl][1,1'-biphenyl]-4-yl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]propyl]carbamic Acid Methyl EsterDaclatasvir impurity 14/Monodes(N-carboxymethyl)valine Daclatasvir/N-[(1S)-2-Methyl-1-[[(2S)-2-[5-[4’-[2-[(2S)-2-pyrrolidinyl]-1H-imidazol-5-yl][1,1’-biphenyl]-4-yl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]propyl]carbamic Acid Methyl Ester
AKOS037631343N-[(1S)-2-Methyl-1-[[(2S)-2-[5-[4'-[2-[(2S)-2-pyrrolidinyl]-1H-imidazol-5-yl][1,1'-biphenyl]-4-yl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]propyl]carbamic Acid Methyl EsterHY-133246CS-0116105T37915Carbamic acid, N-[(1S)-2-methyl-1-[[(2S)-2-[5-[4'-[2-[(2S)-2-pyrrolidinyl]-1H-imidazol-5-yl][1,1'-biphenyl]-4-yl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]propyl]-, methyl estermethyl ((S)-3-methyl-1-oxo-1-((S)-2-(4-(4'-(2-((S)-pyrrolidin-2-yl)-1H-imidazol-4-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)butan-2-yl)carbamatemethyl ((S)-3-methyl-1-oxo-1-((S)-2-(5-(4'-(2-((S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)butan-2-yl)carbamate
데이터베이스 식별자
- CAS
1007884-60-7- PubChem CID
- 59668805
- UNII
- RMT4Q5CL79
물성
구조 계산 물성보충 중
- XLogP
- 4
- 극성 표면적
- 128 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 935
물리화학적 성질
- 끓는 점
- 963 · 963.0±65.0 °C(Predicted)
- 밀도
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 11.22 · 11.22±0.46(Predicted)
- 색상
- White to off-white
화학 및 산업
응용 분야
용도Monodes(N-carboxymethyl)valine Daclatasvir is an impurity of Daclatasvir (D101500); a compound that inhibits the HCV protein NS5A, and thus can be used as a drug candidate for the treatment of hepatitis C (HCV).
관련 반응
10건
화합물 노트
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