기본 정보
- CAS
126409-81-2- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1- InChIKey
BINCYFHKHSPQAO-QFWGAZQRSA-N- 분자식
- C38H49N5O5
- 평균 분자량
- 655.8 g/mol
- 단동위원소 질량
- 655.37336968
이름 및 식별자
- 우선 이름
- Carbamic acid, (5-((1-(((1H-benzimidazol-2-ylmethyl)amino)carbonyl)-2-methylbutyl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(1R*,2R*)))-
- IUPAC
- tert-butyl N-[(2S,3S,5R)-6-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
이름 및 동의어
Boc-CH2Ph-Ile-AMBI126409-81-2Carbamic acid, (5-((1-(((1H-benzimidazol-2-ylmethyl)amino)carbonyl)-2-methylbutyl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(1R*,2R*)))-6-Phenyl-5-(N-t-butyloxycarbonylamino)-4-hydroxy-2-benzyl-1-((2-(aminomethyl)benzimidazole)-isoleucyl)-hexanoneCHEMBL3085503DTXSID60155181Carbamic acid, [(1S,2S,4R)-5-[[(1S,2S)-1-[[(1H-benzimidazol-2-ylmethyl)amino]carbonyl]-2-methylbutyl]amino]-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl]-, 1,1-dimethylethyl estertert-Butyl [(2S,3S,5R)-6-{[(2S,3S)-1-{[(1H-1,3-benzimidazol-2-yl)methyl]amino}-3-methyl-1-oxopentan-2-yl]amino}-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamatetert-butyl N-[(1S,2S,4R)-5-[[(1S,2S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
데이터베이스 식별자
- CAS
126409-81-2- PubChem CID
- 453090
- DTXSID
DTXSID60155181- ChEMBL
CHEMBL3085503
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,010
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