2-{2-[2-({1-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

• ChemBase编号: 103815
• 分子式: C38H64N12O8
• 平均质量: 816.99036
• 单一同位素质量: 816.49700707
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N)C
• InChI: InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)
• InChIKey: DQDBCHHEIKQPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({1-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
• IUPAC传统名: 2-{2-[2-({1-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid
• 别名: Arg-Arg-Pro-Tyr-Ile-Leu; NEUROTENSIN, Fragment 8-13; Neurotensin Fragment 8-13 acetate salt

登记号

• CAS号: 60482-95-3
• MDL号: MFCD00076686
• PubChem SID: 162102914; 24897727
• PubChem CID: 5205782

理论计算性质

• Acid pKa: 3.7129412
• 质子受体: 15
• 质子供体: 13
• LogD (pH = 5.5): -7.1151204
• LogD (pH = 7.4): -5.4315605
• Log P: -4.706552
• 摩尔折射率: 235.3951 cm^3
• 极化性: 83.37813 Å^3
• 极化表面积: 344.06 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C
• 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: ≥97% (HPLC)

详细说明

MP Biomedicals - 02152938

This peptide is the smallest active fragment of neurotensin.

Sigma Aldrich - N5266

Amino Acid Sequence
Arg-Arg-Pro-Tyr-Ile-Leu
Linkage
Smallest active fragment of neurotensin
Biochem/physiol Actions
Neurotensin Fragment 8-13 acetate salt is the smallest active fragment of neurotensin.

参考文献

• St.-Pierre, S., et al., J. Med. Chem., 24: 370 (1981).