基本情報
- CAS
180968-31-4- 標準SMILES
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O- InChIKey
LRKUSTGJXNLIKZ-PLXHNDKISA-N- 分子式
- C44H61N5O10
- 平均分子量
- 820 g/mol
- 単同位体質量
- 819.44184316
名称と識別子
- 優先名称
- Carbamic acid, (1-(((2-hydroxy-2-(16-(1-methylethyl)-15,18-dioxo-2,5,8,11-tetraoxa-14,17,20-triazabicyclo(2022)hexacosa-22,24,25-trien-19-yl)-1-(phenylmethyl)ethyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (16S-(16R*,19S*(1R*(R*),2S*)))-
- IUPAC
- benzyl N-[(2S)-1-[[(1R,2S)-1-[(16S,19R)-15,18-dioxo-16-propan-2-yl-2,5,8,11-tetraoxa-14,17,20-triazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-19-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
名称と別名
180968-31-4Carbamic acid, (1-(((2-hydroxy-2-(16-(1-methylethyl)-15,18-dioxo-2,5,8,11-tetraoxa-14,17,20-triazabicyclo(2022)hexacosa-22,24,25-trien-19-yl)-1-(phenylmethyl)ethyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (16S-(16R*,19S*(1R*(R*),2S*)))-1OH-2(Cbz-ValNH)3PhPr [20]paracyclophane deriv.CHEMBL109450DTXSID00171047(1'S,2'S,15""""S,18R)-18-[2'-[[[(Benzyloxy)carbonyl]valyl]amino]-1'-hydroxy-3'-phenylprop-1'-yl]-15-(1-methylethyl)-13,16,19-triaza-1,4,7,10-tetraoxa-14,17-dioxo[20]paracyclophane(1'S,2'S,15''''S,18R)-18-(2'-((((Benzyloxy)carbonyl)valyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-15-(1-methylethyl)-13,16,19-triaza-1,4,7,10-tetraoxa-14,17-dioxo(20)paracyclophaneBenzyl [(2S)-1-({(1R,2S)-1-[(16S,19R)-15,18-dioxo-16-(propan-2-yl)-2,5,8,11-tetraoxa-14,17,20-triazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-19-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-12,15,18,21-tetraoxa-3,6,9-triazabicyclo[20.2.2]hexacosa-1(25),22(26),23-trien-4-yl]ethyl]carbamoyl]-2-methyl-propyl]carbamate
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
- 6
- 水素結合受容体数
- 11
- 回転可能結合数
- 12
- 重原子数
- 59
- 形式電荷
- 0
- 複雑度
- 1,220
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