(2S)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid

• ChemBase编号: 133720
• 分子式: C39H70N18O11
• 平均质量: 967.0871
• 单一同位素质量: 966.54714515
• SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)O
• Canonical SMILES: O=C(CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C)CCCNC(=N)N)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N
• InChI: InChI=1S/C39H70N18O11/c1-20(40)34(65)56-16-7-12-26(56)33(64)53-23(9-4-14-48-38(43)44)31(62)55-29(21(2)58)35(66)57-17-6-11-25(57)32(63)51-18-27(59)50-19-28(60)52-22(8-3-13-47-37(41)42)30(61)54-24(36(67)68)10-5-15-49-39(45)46/h20-26,29,58H,3-19,40H2,1-2H3,(H,50,59)(H,51,63)(H,52,60)(H,53,64)(H,54,61)(H,55,62)(H,67,68)(H4,41,42,47)(H4,43,44,48)(H4,45,46,49)/t20-,21+,22-,23-,24-,25-,26-,29-/m0/s1
• InChIKey: UAPJQIXAXHXPGL-XACXWONYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid
• 别名: S5; Ala-Pro-Arg-Thr-Pro-Gly-Gly-Arg-Arg

登记号

• MDL号: MFCD00270887
• PubChem SID: 162227997
• PubChem CID: 71308708

理论计算性质

• Acid pKa: 3.5069418
• 质子受体: 21
• 质子供体: 18
• LogD (pH = 5.5): -17.753939
• LogD (pH = 7.4): -16.051306
• Log P: -10.867678
• 摩尔折射率: 271.5068 cm^3
• 极化性: 92.925644 Å^3
• 极化表面积: 484.47 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: lyophilized powder

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

药理学性质

• 相关基因信息: human ... EDN1(1906)

产品相关信息

• 生物来源: synthetic

详细说明

Sigma Aldrich - A6583

Biochem/physiol Actions
Substrate for meiosis-activated myelin basic protein kinase (p44mpk)