(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanamido]-N-[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-3-methylbutyl]-4-methylpentanamide; trifluoroacetic acid

• ChemBase编号: 153240
• 分子式: C33H54F3N9O8
• 平均质量: 761.8325696
• 单一同位素质量: 761.40474439
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(C[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)N)CC(C)C)C
• InChI: InChI=1S/C31H53N9O6.C2HF3O2/c1-17(2)14-22(27(43)37-21(26(33)42)12-9-13-36-31(34)35)38-28(44)23(15-18(3)4)39-29(45)24(16-20-10-7-6-8-11-20)40-30(46)25(32)19(5)41;3-2(4,5)1(6)7/h6-8,10-11,17-19,21-25,41H,9,12-16,32H2,1-5H3,(H2,33,42)(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H4,34,35,36);(H,6,7)/t19-,21+,22+,23+,24+,25+;/m1./s1
• InChIKey: QVNWOGSDGQDGHP-MKVNCOEFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanamido]-N-[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-3-methylbutyl]-4-methylpentanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanamido]-N-[(1S)-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}-3-methylbutyl]-4-methylpentanamide; trifluoroacetic acid
• 别名: L-Threonyl-L-phenylalanyl-L-leucyl-L-leucyl- L-argininamide trifluoroacetate salt; Thr-Phe-Leu-Leu-Arg-NH2 trifluoroacetate salt; TFLLR-NH2 trifluoroacetate salt

登记号

• MDL号: MFCD05663482
• PubChem SID: 162247379
• PubChem CID: 71311619

理论计算性质

• Acid pKa: 11.681516
• 质子受体: 10
• 质子供体: 10
• LogD (pH = 5.5): -5.39751
• LogD (pH = 7.4): -3.7438345
• Log P: -1.4053278
• 摩尔折射率: 182.8636 cm^3
• 极化性: 67.63567 Å^3
• 极化表面积: 267.64 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >2 mg/mL
• 外观: white to tan lyophilized powder

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C31H53N9O6 · xC2HF3O2

详细说明

Sigma Aldrich - T7830

Amino Acid Sequence
Thr-Phe-Leu-Leu-Arg-NH2
Biochem/physiol Actions
TFLLR-NH2 is a protease-activated receptor (PARs) agonist which is more selective to PAR-1 than SFLLRN-NH2. Protease-activated receptors (PARs) are present on various organs including, plateles, mast cell, gallblader, oesophagus etc, and regulate various physiological processes including human platelet aggregation, vascular contraction/relaxation, and an increase in endothelial permeability. Recent papers indicated that PAR′s are also involved in sensory processing. Specificly PAR ligands enhance glutamatergic excitatory transmission in substantia gelatinosa (SG) neurons of adult rat spinal cord slices.