2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido}-3-carboxypropanamido)propanamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-carboxypropanamido}-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}-5-carbamimidamidopentanoic acid

• ChemBase编号: 155580
• 分子式: C61H88N18O22
• 平均质量: 1425.45882
• 单一同位素质量: 1424.63205655
• SMILES: CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C(O)C)Cc1ccc(cc1)O)CC(=O)N)CC(=O)O)C(O)C)Cc1ccccc1)C(C)C)C)CC(=O)O)NC(=O)C(Cc1[nH]cnc1)N
• InChI: InChI=1S/C61H88N18O22/c1-27(2)46(77-49(89)28(3)69-51(91)40(22-44(85)86)73-56(96)42(25-80)76-50(90)35(62)20-33-24-66-26-68-33)57(97)74-38(18-31-10-7-6-8-11-31)55(95)79-48(30(5)82)59(99)75-41(23-45(87)88)53(93)72-39(21-43(63)84)52(92)71-37(19-32-13-15-34(83)16-14-32)54(94)78-47(29(4)81)58(98)70-36(60(100)101)12-9-17-67-61(64)65/h6-8,10-11,13-16,24,26-30,35-42,46-48,80-83H,9,12,17-23,25,62H2,1-5H3,(H2,63,84)(H,66,68)(H,69,91)(H,70,98)(H,71,92)(H,72,93)(H,73,96)(H,74,97)(H,75,99)(H,76,90)(H,77,89)(H,78,94)(H,79,95)(H,85,86)(H,87,88)(H,100,101)(H4,64,65,67)
• InChIKey: OZQVVUDUPMJWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido}-3-carboxypropanamido)propanamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-carboxypropanamido}-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}-5-carbamimidamidopentanoic acid
• IUPAC传统名: 2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido}-3-carboxypropanamido)propanamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-carboxypropanamido}-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}-5-carbamimidamidopentanoic acid
• 别名: VIP 1-12; Vasoactive Intestinal Peptide Fragment 1-12 human, porcine, rat

登记号

• CAS号: 120928-03-2
• MDL号: MFCD00133921
• PubChem SID: 24900690; 162249718
• PubChem CID: 25082537

理论计算性质

• Acid pKa: 2.9961956
• 质子受体: 27
• 质子供体: 24
• LogD (pH = 5.5): -15.271901
• LogD (pH = 7.4): -16.618715
• Log P: -14.85028
• 摩尔折射率: 355.3678 cm^3
• 极化性: 134.85965 Å^3
• 极化表面积: 672.61 Å^2
• 可自由旋转的化学键: 43
• 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

药理学性质

• 相关基因信息: human ... VIP(7432)

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C61H88N18O22

详细说明

Sigma Aldrich - V0131

Amino Acid Sequence
His-Ser-Asp-Ala-Val-Phe-Thr-Asp-Asn-Tyr-Thr-Arg
Biochem/physiol Actions
Ligand for CD4 receptor.