(4S)-5-[[1-[(1-amino-6-isoquinolinyl)methyl]-2-oxo-2-(1-piperidinyl)ethyl]amino]-4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]-5-oxo-pentanoic acid ethylester hydrochloride (HCID 86758419)

기본 정보

표준 SMILES: CCOC(=O)CC[C@H](NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)NC(Cc1ccc2c(N)nccc2c1)C(=O)N1CCCCC1.Cl
InChIKey: ADTGRADJRNVKNG-BJSSTWLPSA-N
분자식: C34H46ClN5O7S
평균 분자량: 704.3 g/mol
단동위원소 질량: 703.2806477

이름 및 식별자

우선 이름: (4S)-5-[[1-[(1-amino-6-isoquinolinyl)methyl]-2-oxo-2-(1-piperidinyl)ethyl]amino]-4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]-5-oxo-pentanoic acid ethylester hydrochloride
IUPAC: ethyl (4S)-5-[[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-4-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-5-oxopentanoate;hydrochloride

이름 및 동의어

SCHEMBL6440380ADTGRADJRNVKNG-BJSSTWLPSA-N(4S)-5-[[1-[(1-amino-6-isoquinolinyl)methyl]-2-oxo-2-(1-piperidinyl)ethyl]amino]-4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]-5-oxo-pentanoic acid ethylester hydrochloride(4S)-5[[-1[(1-amino-6-isoquinolinyl)methyl]-2-oxo-2-(1-piperidinyl)ethyl]amino]-4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]-5-oxo-pentanoic acid ethylester hydrochloride

데이터베이스 식별자

PubChem CID: 86758419

물성

구조 계산 물성

극성 표면적: 178 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 10
회전 가능 결합 수: 14
무거운 원자 수: 48
형식 전하: 0
복잡도: 1,160

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