methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S,3S)-2-(methoxycarbonylamino)-3-methyl-pentanoyl]amino]-[(4-pyrazin-2-ylphenyl)methyl]amino]propyl]carbamoyl]-2-methyl-propyl]carbamate

HCID 467983

기본 정보

표준 SMILES
CC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(Cc1ccc(-c2cnccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C
InChIKey
BJTJAVSWXZOIGX-RNNLQSDCSA-N
분자식
C36H49N7O7
평균 분자량
691.8 g/mol

이름 및 식별자

우선 이름
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S,3S)-2-(methoxycarbonylamino)-3-methyl-pentanoyl]amino]-[(4-pyrazin-2-ylphenyl)methyl]amino]propyl]carbamoyl]-2-methyl-propyl]carbamate
IUPAC
methyl N-[(2S,3S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrazin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

이름 및 동의어

SCHEMBL7044BJTJAVSWXZOIGX-RNNLQSDCSA-N1-[4-(Pyrazin-2-yl)-phenyl]-4(S)-hydroxy-2-[N-(N-methoxycarbonyl-(L)-iso-leucyl)amino]-5(S)-[N-(N-methoxycarbonyl-(L)-valyl)amino]-6-Phenyl-2-azahexane1-[4-(Pyrazin-2-yl)-phenyl]-4(S)-hydroxy-2-N-(N-methoxycarbonyl-(L)-iso-leucyl)amino]-5(S)-N-(N-methoxycarbonyl-(L)-valyl)amino-6-phenyl-2-azahexanemethyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S,3S)-2-(methoxycarbonylamino)-3-methyl-pentanoyl]amino]-[(4-pyrazin-2-ylphenyl)methyl]amino]propyl]carbamoyl]-2-methyl-propyl]carbamate

데이터베이스 식별자

PubChem CID
467983

물성

구조 계산 물성

XLogP
4.1
극성 표면적
184 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
10
회전 가능 결합 수
19
무거운 원자 수
50

관련 반응

4건

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