3-[(tert-Butoxycarbonyl-methyl-amino)-methyl]-benzoic Acid (3S,4S)-4-[2-(4-benzyl-3-hydroxy-piperidin-1-yl)-ethanesulfonyl]-phenyl Ester (HCID 86584798)

기본 정보

표준 SMILES: CN(Cc1cccc(C(=O)Oc2ccc(S(=O)(=O)CCN3CC[C@H](Cc4ccccc4)[C@H](O)C3)cc2)c1)C(=O)OC(C)(C)C
InChIKey: WGEZPBPKKHXFJS-DLFZDVPBSA-N
분자식: C34H42N2O7S
평균 분자량: 622.8 g/mol
단동위원소 질량: 622.27127286

이름 및 식별자

우선 이름: 3-[(tert-Butoxycarbonyl-methyl-amino)-methyl]-benzoic Acid (3S,4S)-4-[2-(4-benzyl-3-hydroxy-piperidin-1-yl)-ethanesulfonyl]-phenyl Ester
IUPAC: [4-[2-[(3S,4S)-4-benzyl-3-hydroxypiperidin-1-yl]ethylsulfonyl]phenyl] 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

이름 및 동의어

WGEZPBPKKHXFJS-DLFZDVPBSA-N3-[(tert-Butoxycarbonyl-methyl-amino)-methyl]-benzoic acid (3 S,4S)-4-[2-(4-benzyl-3-hydroxy-piperidin-1-yl)-ethanesulfonyl]-phenyl ester3-[(tert-Butoxycarbonyl-methyl-amino)-methyl]-benzoic Acid (3S,4S)-4-[2-(4-benzyl-3-hydroxy-piperidin-1-yl)-ethanesulfonyl]-phenyl Ester

데이터베이스 식별자

PubChem CID: 86584798

물성

구조 계산 물성

XLogP: 5
극성 표면적: 122 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 13
무거운 원자 수: 44
형식 전하: 0
복잡도: 1,030

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