基本情報
- CAS
180968-23-4- 標準SMILES
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2cccc(c2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O- InChIKey
QCOTVEZNURNOOS-YQYWCZHNSA-N- 分子式
- C40H53N5O8
- 平均分子量
- 731.9 g/mol
- 単同位体質量
- 731.38941367
名称と識別子
- 優先名称
- Carbamic acid, (1-(((2-hydroxy-2-(10-(1-methylethyl)-9,12-dioxo-2,5-dioxa-8,11,14-triazabicyclo(1431)eicosa-1(20),16,18-trien-13-yl)-1-(phenylmethyl)ethyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (10S-(10R*,13S*(1R*(R*),2S*)))-
- IUPAC
- benzyl N-[(2S)-1-[[(1R,2S)-1-[(10S,13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
名称と別名
180968-23-4Carbamic acid, (1-(((2-hydroxy-2-(10-(1-methylethyl)-9,12-dioxo-2,5-dioxa-8,11,14-triazabicyclo(1431)eicosa-1(20),16,18-trien-13-yl)-1-(phenylmethyl)ethyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (10S-(10R*,13S*(1R*(R*),2S*)))-1OH-2(Cbz-ValNH)3PhPr [14]metacyclophane deriv.CHEMBL321422DTXSID80171045(1'S,2'S,2""""S,9S,12R)-12-[2""""-[[N-[(Benzyloxy)carbonyl]valyl]amino]-1'-hydroxy-3'-phenylprop-1'-yl]-9-(1-methylethyl)-7,10,13-triaza-1,4-dioxa-8,11-dioxo[14]metacyclophane1'S,2'S,2''''S,9S,12R)-12-(2''''-((N-((Benzyloxy)carbonyl)valyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-9-(1-methylethyl)-7,10,13-triaza-1,4-dioxa-8,11-dioxo(14)metacyclophaneBenzyl [(2S)-1-({(1R,2S)-1-[(10S,13R)-9,12-dioxo-10-(propan-2-yl)-2,5-dioxa-8,11,14-triazabicyclo[14.3.1]icosa-1(20),16,18-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamatebenzyl N-[(1S)-1-[[(1S,2R)-1-benzyl-2-hydroxy-2-[(4R,7S)-7-isopropyl-5,8-dioxo-12,15-dioxa-3,6,9-triazabicyclo[14.3.1]icosa-1(20),16,18-trien-4-yl]ethyl]carbamoyl]-2-methyl-propyl]carbamate
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 176 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 9
- 回転可能結合数
- 12
- 重原子数
- 53
- 形式電荷
- 0
- 複雑度
- 1,130
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