methyl (1S)-1-({[(1S,3S,4S)-3-hydroxy-4-{[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]amino}carbonyl)-2,2-dimethylpropylcarbamate

HCID 76900954
노트반응
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기본 정보

표준 SMILES
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)(C)C)C(C)(C)C
InChIKey
MERIMKNPHJRHHD-LYTRPQFFSA-N
분자식
C37H50N4O6
평균 분자량
646.8 g/mol
단동위원소 질량
646.37303533

이름 및 식별자

우선 이름
methyl (1S)-1-({[(1S,3S,4S)-3-hydroxy-4-{[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]amino}carbonyl)-2,2-dimethylpropylcarbamate
IUPAC
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

이름 및 동의어

MERIMKNPHJRHHD-LYTRPQFFSA-Nmethyl (1S)-1-({[(1S,3S,4S)-3-hydroxy-4-{[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]amino}carbonyl)-2,2-dimethylpropylcarbamatemethyl(1S)-1-({[(1s,3s,4s)-3-hydroxy-4-{[(2s)-2-hydroxy-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]amino}carbonyl)-2,2-dimethylpropylcarbamate

데이터베이스 식별자

PubChem CID
76900954

물성

구조 계산 물성

XLogP
5.8
극성 표면적
150 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
7
회전 가능 결합 수
16
무거운 원자 수
47

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