1-(1-{2-[6-amino-2-({1-[5-carbamimidamido-2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)pentanoyl]pyrrolidin-2-yl}formamido)hexanamido]-3-methylpentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 132704
• 分子式: C56H91N15O13
• 平均质量: 1182.41444
• 单一同位素质量: 1181.69207805
• SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)C(CC)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C56H91N15O13/c1-5-33(4)45(54(82)70-28-12-19-41(70)53(81)71-29-13-20-42(71)55(83)84)66-47(75)34(14-6-7-23-57)64-48(76)38-16-9-25-67(38)50(78)36(15-8-24-60-56(58)59)65-49(77)39-17-10-26-68(39)52(80)40-18-11-27-69(40)51(79)37(30-32(2)3)63-44(73)31-61-46(74)35-21-22-43(72)62-35/h32-42,45H,5-31,57H2,1-4H3,(H,61,74)(H,62,72)(H,63,73)(H,64,76)(H,65,77)(H,66,75)(H,83,84)(H4,58,59,60)
• InChIKey: JXGBFZMUUPNIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[6-amino-2-({1-[5-carbamimidamido-2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)pentanoyl]pyrrolidin-2-yl}formamido)hexanamido]-3-methylpentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(1-{2-[6-amino-2-({1-[5-carbamimidamido-2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)pentanoyl]pyrrolidin-2-yl}formamido)hexanamido]-3-methylpentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: Bradykinin potentiator B

登记号

• CAS号: 30892-86-5
• EC号: 250-374-6
• MDL号: MFCD00076285
• PubChem SID: 162226981; 24891522
• PubChem CID: 3084520

理论计算性质

• Acid pKa: -1.0000703
• 质子受体: 17
• 质子供体: 11
• LogD (pH = 5.5): -8.587341
• LogD (pH = 7.4): -8.164139
• Log P: -6.022288
• 摩尔折射率: 313.0216 cm^3
• 极化性: 118.18021 Å^3
• 极化表面积: 401.37 Å^2
• 可自由旋转的化学键: 28
• 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% (TLC)

详细说明

Sigma Aldrich - B0507

Amino Acid Sequence
pGlu-Gly-Leu-Pro-Pro-Arg-Pro-Lys-Ile-Pro-Pro