(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamide

HCID 460222CAS 161510-50-5

基本情報

標準SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NCc1ccccc1
InChIKey: NVAOIJNKJIRTEW-WJGFFDONSA-N
分子式: C44H55N5O6
平均分子量: 749.9 g/mol
単同位体質量: 749.41523448

名称と識別子

優先名称: (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamide
IUPAC: benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

名称と別名

161510-50-5(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-isoleucine benzylamideCHEMBL1790798DTXSID70167179BDBM50407706(2R,3S,4S)-N-[2-(Benzylamino)-4-[[N-[(benzyloxy)carbonyl]-L-valyl]amino]-3-hydroxy-5- phenylpentanoyl]-L-isoleucine benzylamideBenzyl [(2S)-1-{[(2S,3R,4R)-4-(benzylamino)-5-{[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R,3R)-1-benzyl-3-(benzylamino)-4-[[(1S,2S)-1-(benzylcarbamoyl)-2-methyl-butyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

データベース識別子

CAS: 161510-50-5
PubChem CID: 460222
DTXSID: DTXSID70167179
ChEMBL: CHEMBL1790798
Nikkaji: J608.757D

物性

構造計算による物性

XLogP: 6.6
極性表面積: 158 Å²
水素結合供与体数: 6
水素結合受容体数: 7
回転可能結合数: 21
重原子数: 55
形式電荷: 0
複雑度: 1,150