기본 정보
- CAS
799822-08-5- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)C=C(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C- InChIKey
QRLSJCMHFBSSJW-OEJISELMSA-N- 분자식
- C43H63N5O10S
- 평균 분자량
- 842.1 g/mol
개요
Tubulysin G is a dipeptide.
이름 및 식별자
- 우선 이름
- Tubulysin G
- IUPAC
- (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
- 영어명
- Tubulysin G
- 분자식
- C43H63N5O10S
- 분자량
- 842.05
이름 및 동의어
Tubulysin G(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid(2S,4R)-4-(((2-((1R,3R)-1-(acetyloxy)-3-((2S,3S)-2-((hydroxy((2R)-1-methylpiperidin-2-yl)methylidene)amino)-3-methyl-N-(((3-methylbut-2-enoyl)oxy)methyl)pentanamido)-4-methylpentyl)-1,3-thiazol-4-yl)(hydroxy)methylidene)amino)-5-(4-hydroxyphenyl)-2-methylpentanoate(2S,4R)-4-((2-((1R,3R)-1-acetyloxy-4-methyl-3-(3-methylbut-2-enoyloxymethyl-((2S,3S)-3-methyl-2-(((2R)-1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)pentyl)-1,3-thiazole-4-carbonyl)amino)-5-(4-hydroxyphenyl)-2-methylpentanoic acid(2S,4R)-4-[({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-3-methyl-N-{[(3-methylbut-2-enoyl)oxy]methyl}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-5-(4-hydroxyphenyl)-2-methylpentanoateRefChem:192469799822-08-5orb1989647CHEMBL6152595SCHEMBL29475196
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 233 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,450
물리화학적 성질
- 끓는 점
- 991.5 · 991.5±65.0 °C(Predicted)
- 밀도
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 4.52 · 4.52±0.23(Predicted)
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