tert-butyl N-[(2S)-1-[[(3S,4S)-7-cyano-5-[4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]benzoyl]-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
기본 정보
- CAS
2158322-29-1- 표준 SMILES
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCNC(=O)c2ccc(C(=O)N3c4cc(C#N)ccc4N(Cc4c(OC)ccc5ccccc45)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@@H]3C)cc2)cc1)c1ccccc1- InChIKey
ZBSUUCSLUPVKFV-GIWUSTBMSA-N- 분자식
- C71H77N7O12
- 평균 분자량
- 1,220.4 g/mol
이름 및 식별자
- 우선 이름
- tert-butyl N-[(2S)-1-[[(3S,4S)-7-cyano-5-[4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]benzoyl]-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
- IUPAC
- tert-butyl N-[(2S)-1-[[(3S,4S)-7-cyano-5-[4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]benzoyl]-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
- 영어명
- PROTAC ER Degrader-3
- 분자식
- C71H77N7O12
- 분자량
- 1220.43
이름 및 동의어
orb19878042158322-29-1PROTAC ER Degrader-3Carbamic acid, N-[(1S)-2-[[(3S,4S)-7-cyano-2,3,4,5-tetrahydro-5-[4-[[[2-[2-[2-[[2-[4-[1-(4-hydroxyphenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]methylamino]-2-oxoethoxy]ethoxy]ethyl]amino]carbonyl]benzoyl]-1-[(2-methoxy-1-naphthalenyl)methyl]-4-methyl-2-oxo-1H-1,5-benzodiazepin-3-yl]amino]-1-methyl-2-...Carbamic acid, N-[(1S)-2-[[(3S,4S)-7-cyano-2,3,4,5-tetrahydro-5-[4-[[[2-[2-[2-[[2-[4-[1-(4-hydroxyphenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]methylamino]-2-oxoethoxy]ethoxy]ethyl]amino]carbonyl]benzoyl]-1-[(2-methoxy-1-naphthalenyl)methyl]-4-methyl-2-oxo-1H-1,5-benzodiazepin-3-yl]amino]-1-methyl-2-oxoethyl]-N-methyl-, 1,1-dimethylethyl ester
데이터베이스 식별자
- CAS
2158322-29-1
물성
구조 계산 물성
- XLogP
- 10.7
- 극성 표면적
- 230 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 26
- 무거운 원자 수
- 90
- 형식 전하
- 0
- 복잡도
- 2,430
물리화학적 성질
- 끓는 점
- 1264.4 · 1264.4±65.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 9.38 · 9.38±0.15(Predicted)
화학 및 산업
공급사5 곳
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深圳市创鑫生物科技有限公司13417589054 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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