4-[(5-amino-1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2,6-diaminohexanamido)-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido}butanoic acid

• ChemBase编号: 133497
• 分子式: C70H99N25O17
• 平均质量: 1562.69236
• 单一同位素质量: 1561.76507683
• SMILES: c1ccc(cc1)CC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(CCCCN)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1[nH]cnc1)CO)Cc1[nH]cnc1)Cc1[nH]cnc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCCN)N)Cc1ccccc1)Cc1[nH]cnc1)CCC(=O)O
• InChI: InChI=1S/C70H99N25O17/c71-20-6-4-11-46(73)59(101)90-50(23-39-9-2-1-3-10-39)63(105)92-51(25-41-29-76-35-82-41)65(107)89-49(18-19-58(99)100)62(104)88-48(12-5-7-21-72)61(103)91-53(27-43-31-78-37-84-43)66(108)93-54(28-44-32-79-38-85-44)67(109)95-56(34-96)68(110)94-52(26-42-30-77-36-83-42)64(106)87-47(13-8-22-80-70(74)75)60(102)81-33-57(98)86-55(69(111)112)24-40-14-16-45(97)17-15-40/h1-3,9-10,14-17,29-32,35-38,46-56,96-97H,4-8,11-13,18-28,33-34,71-73H2,(H,76,82)(H,77,83)(H,78,84)(H,79,85)(H,81,102)(H,86,98)(H,87,106)(H,88,104)(H,89,107)(H,90,101)(H,91,103)(H,92,105)(H,93,108)(H,94,110)(H,95,109)(H,99,100)(H,111,112)(H4,74,75,80)
• InChIKey: JQZXHRXVJFXBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-amino-1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2,6-diaminohexanamido)-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido}butanoic acid
• IUPAC传统名: 4-[(5-amino-1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[({[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pentyl)carbamoyl]-4-{2-[2-(2,6-diaminohexanamido)-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanamido}butanoic acid
• 别名: Lys-Phe-His-Glu-Lys-His-His-Ser-His-Arg-Gly-Tyr; Histatin 8

登记号

• CAS号: 127637-03-0
• MDL号: MFCD00214315
• PubChem SID: 162227774; 24896477
• PubChem CID: 16133040

理论计算性质

• Acid pKa: 2.9975135
• 质子受体: 27
• 质子供体: 25
• LogD (pH = 5.5): -20.17223
• LogD (pH = 7.4): -16.930935
• Log P: -13.930966
• 摩尔折射率: 408.1248 cm^3
• 极化性: 153.87334 Å^3
• 极化表面积: 689.84 Å^2
• 可自由旋转的化学键: 51
• 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: ≥95% (HPLC)

详细说明

Sigma Aldrich - L7404

Biochem/physiol Actions
Hemagglutination inhibiting peptide originally isolated from human parotid saliva