(2S)-2-{[(benzyloxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid; cyclohexanamine

• ChemBase编号: 151560
• 分子式: C33H49N5O7S
• 平均质量: 659.83646
• 单一同位素质量: 659.33526993
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C.C1CCC(CC1)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCc1ccccc1.NC1CCCCC1
• InChI: InChI=1S/C27H36N4O7S.C6H13N/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19;7-6-4-2-1-3-5-6/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31);6H,1-5,7H2/t21-;/m0./s1
• InChIKey: VDQHDVIYBBISOZ-BOXHHOBZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid; cyclohexanamine
• IUPAC传统名: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine
• 别名: Nα-Z-Nω-(2,2,4,6,7-五甲基二氢苯丙呋喃-5-磺酰基)-L-精氨酸 环己铵盐; Z-Arg(Pbf)-OH 环己铵盐; Nα-Z-Nω-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-L-arginine cyclohexylammonium salt; Z-Arg(Pbf)-OH cyclohexylammonium salt

登记号

• MDL号: MFCD00237327
• PubChem SID: 24890373; 162245713
• PubChem CID: 16218825

理论计算性质

• Acid pKa: 3.3368542
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 2.461192
• LogD (pH = 7.4): 1.0871326
• Log P: 2.768004
• 摩尔折射率: 156.7503 cm^3
• 极化性: 56.82213 Å^3
• 极化表面积: 166.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96.0% (TLC)
• 级别: purum
• Empirical Formula (Hill Notation): C27H36N4O7S · C6H13N