1-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}acetamido)-3-carboxypropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 155414
• 分子式: C23H39N9O10
• 平均质量: 601.61006
• 单一同位素质量: 601.28198849
• SMILES: CNCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: CNCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)O)CO)CC(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C23H39N9O10/c1-26-9-16(34)29-12(4-2-6-27-23(24)25)19(38)28-10-17(35)30-13(8-18(36)37)20(39)31-14(11-33)21(40)32-7-3-5-15(32)22(41)42/h12-15,26,33H,2-11H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,24,25,27)
• InChIKey: KYOPEKNSPWYXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}acetamido)-3-carboxypropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}acetamido)-3-carboxypropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid
• 别名: Sar-Arg-Gly-Asp-Ser-Pro

登记号

• CAS号: 133525-11-8
• MDL号: MFCD00133807
• PubChem SID: 24899807; 162249552
• PubChem CID: 5052388

理论计算性质

• Acid pKa: 3.0568192
• 质子受体: 14
• 质子供体: 11
• LogD (pH = 5.5): -10.412682
• LogD (pH = 7.4): -10.439138
• Log P: -10.4099655
• 摩尔折射率: 151.4651 cm^3
• 极化性: 55.077145 Å^3
• 极化表面积: 305.47 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

• 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: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C23H39N9O10