benzyl N-(1-{[4-carbamimidamido-1-({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamoyl}ethyl)carbamate hydrochloride

• ChemBase编号: 132345
• 分子式: C33H45ClN10O5
• 平均质量: 697.2274
• 单一同位素质量: 696.32629227
• SMILES: CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1)NC(=O)OCc1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)Nc1ccc2c(c1)cccc2)CCCNC(=N)N)NC(=O)C(NC(=O)OCc1ccccc1)C.Cl
• InChI: InChI=1S/C33H44N10O5.ClH/c1-21(40-33(47)48-20-22-9-3-2-4-10-22)28(44)42-27(14-8-18-39-32(36)37)30(46)43-26(13-7-17-38-31(34)35)29(45)41-25-16-15-23-11-5-6-12-24(23)19-25;/h2-6,9-12,15-16,19,21,26-27H,7-8,13-14,17-18,20H2,1H3,(H,40,47)(H,41,45)(H,42,44)(H,43,46)(H4,34,35,38)(H4,36,37,39);1H
• InChIKey: SRSBQDNWDTXDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-{[4-carbamimidamido-1-({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamoyl}ethyl)carbamate hydrochloride
• IUPAC传统名: benzyl N-(1-{[4-carbamimidamido-1-({4-carbamimidamido-1-[(naphthalen-2-yl)carbamoyl]butyl}carbamoyl)butyl]carbamoyl}ethyl)carbamate hydrochloride
• 别名: Z-Ala-Arg-Arg 4-methoxy-β-naphthylamide acetate salt

登记号

• CAS号: 102047-33-6
• MDL号: MFCD00079083
• PubChem SID: 24893069; 162226622
• PubChem CID: 16219170

理论计算性质

• Acid pKa: 12.38165
• 质子受体: 10
• 质子供体: 10
• LogD (pH = 5.5): -3.716663
• LogD (pH = 7.4): -3.709234
• Log P: 0.5693903
• 摩尔折射率: 202.3512 cm^3
• 极化性: 70.26039 Å^3
• 极化表面积: 249.43 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• 安全公开号: 22-36
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... CTSB(1508)mouse ... CTSB(13030)rat ... CTSB(64529)

详细说明

Sigma Aldrich - C8536

Amino Acid Sequence
Z-Ala-Arg-Arg-MNA
Substrates
Substrate for cathepsin B