2-[2-({1-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-amino-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)propanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}propanamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl}formamido)-3-carbamoylpropanamido]propanoic acid

• ChemBase编号: 131866
• 分子式: C48H74N18O19
• 平均质量: 1207.21036
• 单一同位素质量: 1206.53776224
• SMILES: CC(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)N)N
• Canonical SMILES: NC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)C)CC(=O)N)CC(=O)N)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(=O)N)N)CC(=O)N)C)CC(=O)N
• InChI: InChI=1S/C48H74N18O19/c1-19(56-39(75)23(14-32(51)68)59-42(78)28-7-4-10-64(28)45(81)22(49)13-31(50)67)37(73)62-26(17-35(54)71)46(82)65-11-5-8-29(65)43(79)60-24(15-33(52)69)40(76)57-20(2)38(74)63-27(18-36(55)72)47(83)66-12-6-9-30(66)44(80)61-25(16-34(53)70)41(77)58-21(3)48(84)85/h19-30H,4-18,49H2,1-3H3,(H2,50,67)(H2,51,68)(H2,52,69)(H2,53,70)(H2,54,71)(H2,55,72)(H,56,75)(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,73)(H,63,74)(H,84,85)
• InChIKey: WSHXGXJWMNWORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-amino-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)propanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}propanamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl}formamido)-3-carbamoylpropanamido]propanoic acid
• IUPAC传统名: 2-[2-({1-[2-(2-{2-[(1-{2-[2-(2-{[1-(2-amino-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)propanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}propanamido)-3-carbamoylpropanoyl]pyrrolidin-2-yl}formamido)-3-carbamoylpropanamido]propanoic acid
• 别名: Asn-Pro-Asn-Ala-Asn-Pro-Asn-Ala-Asn-Pro-Asn-Ala

登记号

• CAS号: 112898-08-5
• MDL号: MFCD00081016
• PubChem SID: 162226143
• PubChem CID: 4175205

理论计算性质

• Acid pKa: 3.237477
• 质子受体: 20
• 质子供体: 16
• LogD (pH = 5.5): -16.618849
• LogD (pH = 7.4): -17.07399
• Log P: -16.615097
• 摩尔折射率: 280.9816 cm^3
• 极化性: 110.51137 Å^3
• 极化表面积: 615.59 Å^2
• 可自由旋转的化学键: 32
• 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

详细说明

Sigma Aldrich - A6546

Application
Antigen for raising antibodies to the Cs protein. Such antibodies recognize native CS protein and block Plasmodium falciparum sporozoite invasion of human hepatoma cells in vitro.
Other Notes
Repetitive sequence from the circumsporozoite (CS) protein of Plasmodium falciparum.