D8-Mmae
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기본 정보
- CAS
2070009-72-0- 표준 SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[C@]([2H])(NC(=O)[C@@H](NC)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC- InChIKey
DASWEROEPLKSEI-CMHCZSPYSA-N- 분자식
- C39H67N5O7
- 평균 분자량
- 726 g/mol
- 단동위원소 질량
- 725.55426346
이름 및 식별자
- 우선 이름
- D8-Mmae
- IUPAC
- (2S)-2,3,4,4,4-pentadeuterio-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-3-(trideuteriomethyl)butanamide
- 영어명
- D8-MMAE
- 분자식
- C39H59D8N5O7
- 분자량
- 726.027874224
이름 및 동의어
D8-MMAE2070009-72-0MMAE-d8Monomethylauristatin E-d8(2S)-2,3,4,4,4-pentadeuterio-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-3-(trideuteriomethyl)butanamide(S)-N-((3R,4S,5S)-1-((S)-2-((1R,2R)-3-(((1S,2R)-1-hydroxy-1-phenylpropan-2-yl)amino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methyl-3-(methyl-d3)-2-((S)-3-methyl-2-(methylamino)butanamido)butanamide-2,3,4,4,4-d5orb1709934SCHEMBL29454952EX-A4341HY-15162AMFCD28386277AKOS040732914
이름 더 보기
2H8]-MMAEMMAE-d-8,MMAE d8,MMAEd8D8-Monomethyl auristatin E
CS-3368DA-72531MS-31250T10948Monomethyl auristatin E-d8;Deuterated labeled MMAE(2S)-2,3,4,4,4-pentadeuterio-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-N-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-3-(trideuteriomethyl)butanamide(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-3-(H)methyl-N-methyl-2-[(2S)-3-methyl-2-(methylamino)butanamido](H)butanamide
물성
구조 계산 물성보충 중
- XLogP
- 4.1
- 극성 표면적
- 150 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,100
물리화학적 성질
- 저장 조건
- -20 °C,unstable · Store at -20°C,unstable in solution, ready to use.
- 용해도
- 100 mg/mL · DMSO : 100 mg/mL (137.74 mM; Need ultrasonic)
- 물리적 상태
- Solid
- 색상
- White to off-white
- InChIKey
- DASWEROEPLKSEI-CMHCZSPYSA-N
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