2-amino-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide hydrochloride

• ChemBase编号: 132647
• 分子式: C19H37ClN8O4
• 平均质量: 477.00128
• 单一同位素质量: 476.26262938
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)N.Cl
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)N)C.Cl
• InChI: InChI=1S/C19H36N8O4.ClH/c1-11(2)9-12(20)16(29)26-13(5-3-7-24-19(22)23)18(31)27-8-4-6-14(27)17(30)25-10-15(21)28;/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,30)(H,26,29)(H4,22,23,24);1H
• InChIKey: JKIOGUIXJNHXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide hydrochloride
• IUPAC传统名: 2-amino-N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-4-methylpentanamide hydrochloride
• 别名: LH-RH Fragment 7-10 dihydrochloride; Leu-Arg-Pro-Gly-NH2; Luteinizing hormone releasing hormone Fragment 7-10 dihydrochloride

登记号

• CAS号: 75690-75-4
• MDL号: MFCD00133509
• PubChem SID: 24896340; 162226924
• PubChem CID: 16219565

理论计算性质

• Acid pKa: 12.420295
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -7.83159
• LogD (pH = 7.4): -6.140363
• Log P: -3.2873425
• 摩尔折射率: 124.5063 cm^3
• 极化性: 44.473553 Å^3
• 极化表面积: 209.52 Å^2
• 可自由旋转的化学键: 12
• 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: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60
• 安全公开号: 53-22-36/37/39-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360
• GHS警示性声明: P201-P308 + P313
• 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

产品相关信息

• 纯度: ≥97% (HPLC)