2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanoic acid

• ChemBase编号: 133227
• 分子式: C41H65N13O10
• 平均质量: 900.0359
• 单一同位素质量: 899.49773535
• SMILES: c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)
• InChIKey: KPHDBQWTCKBKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanoic acid
• IUPAC传统名: 2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanoic acid
• 别名: Arg-Pro-Lys-Pro-Gln-Gln-Phe; Substance P Fragment 1-7

登记号

• CAS号: 68060-49-1
• MDL号: MFCD00076789
• PubChem SID: 24899694; 162227504
• PubChem CID: 3368303

理论计算性质

• Acid pKa: 3.3998463
• 质子受体: 15
• 质子供体: 12
• LogD (pH = 5.5): -11.827844
• LogD (pH = 7.4): -9.725442
• Log P: -6.7496243
• 摩尔折射率: 240.2421 cm^3
• 极化性: 89.81515 Å^3
• 极化表面积: 394.44 Å^2
• 可自由旋转的化学键: 27
• 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 ... TAC1(6863)

产品相关信息

• 纯度: ≥97% (HPLC)
• 主要成分: Peptide content, ~70%

详细说明

Sigma Aldrich - S6272

Amino Acid Sequence
Arg-Pro-Lys-Pro-Gln-Gln-Phe
Biochem/physiol Actions
Fragment that gives depressor and bradycardic effects when applied to the nucleus tractus solitarius