基本情報
- CAS
107600-10-2- 標準SMILES
CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C- InChIKey
PIKMEJCYGLUULJ-YHCBXFNRSA-N- 分子式
- C37H60N6O7
- 平均分子量
- 700.9 g/mol
- 単同位体質量
- 700.45234827
名称と識別子
- 優先名称
- L-Histidinamide, N-((1,1-dimethylethoxy)carbonyl)-L-phenylalanyl-N-(2,3-dihydroxy-5-methyl-4-(((2-methylbutyl)amino)carbonyl)-1-(2-methylpropyl)hexyl)-, (1S-(1R*,2S*,3S*,4S*(R*)))-
- IUPAC
- tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-[[(2S)-2-methylbutyl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
- 英語名
- tert-butyl N-[(1S)-1-[[(1S)-1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimeth yl-7-[[(2S)-2-methylbutyl]carbamoyl]nonan-4-yl]carbamoyl]-2-(3H-imidaz ol-4-yl)ethyl]carbamoyl]-2-phenyl-ethyl]carbamate
- 分子式
- C37H60N6O7
- 分子量
- 700.91
名称と別名
107600-10-2CHEMBL3143679L-Histidinamide, N-((1,1-dimethylethoxy)carbonyl)-L-phenylalanyl-N-(2,3-dihydroxy-5-methyl-4-(((2-methylbutyl)amino)carbonyl)-1-(2-methylpropyl)hexyl)-, (1S-(1R*,2S*,3S*,4S*(R*)))-L-Histidinamide, N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl-N-[2,3-dihydroxy-5-methyl-4-[[(2-methylbutyl)amino]carbonyl]-1-(2-methylpropyl)hexyl]-, [1S-[1R*,2S*,3S*,4S*(R*)]]-tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-[[(2S)-2-methylbutyl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamateCHEMBL367620DTXSID00148118BDBM50022945{1-[1-[(1S,2R,3R,4R)-2,3-Dihydroxy-1-isobutyl-5-methyl-4-((S)-2-methyl-butylcarbamoyl)-hexylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl esterN-(tert-Butoxycarbonyl)-L-phenylalanyl-N-[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-{[(2S)-2-methylbutyl]carbamoyl}nonan-4-yl]-L-histidinamide
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 195 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 8
- 回転可能結合数
- 21
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,060
物理化学的性質
- 沸点
- 982.739 · 982.739±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.145 · 1.145±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 11.283 · 11.283±0.46(predicted)
化学と産業
サプライヤー1 社
HONEST JOY HOLDINGS LIMITED[email protected]
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