기본 정보
- CAS
161302-40-5- 표준 SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C- InChIKey
OQHZMGOXOOOFEE-SYQUUIDJSA-N- 분자식
- C36H54N4O9
- 평균 분자량
- 686.8 g/mol
- 단동위원소 질량
- 686.38907931
개요
structure given in first source
이름 및 식별자
- 우선 이름
- Bms 186318
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
- 영어명
- BMS 186318
- 분자식
- C36H54N4O9
- 분자량
- 686.84
이름 및 동의어
161302-40-5BMS 186318BMS-186318BMS 186,318DTXSID10167113RefChem:120693DTXCID408960412-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(4-morpholinyl)-2-oxoethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-[[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]methyl]-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-tert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-(2-morpholino-2-oxo-ethoxy)phenyl]butyl]amino]-2-hydroxy-propyl]carbamateBDBM682
이름 더 보기
CHEMBL59705orb1698118SCHEMBL14201381AKOS040750830BMS-186,318tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamateT30492hydroxy-1-(phenylmethyl)]propyl]carbamic Acid, 1,1-Dimethylethyl Ester
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 168 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 997
물리화학적 성질
- 끓는 점
- 860.8 · 860.8±65.0 °C(Predicted)
- 밀도
- 1.192 · 1.192±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.89 · 11.89±0.46(Predicted)
화학 및 산업
공급사4 곳
BOC Sciences16314854226; +8616314854226 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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