(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-3-methyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]propanamido]-3-phenylpropanamido]hexanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanoic acid; trifluoroacetic acid

• ChemBase编号: 154857
• 分子式: C55H78F3N13O14
• 平均质量: 1202.2817296
• 单一同位素质量: 1201.5743289
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1nc[nH]c1)CO)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1)CC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C53H77N13O12.C2HF3O2/c1-30(2)22-37(47(71)65-42(28-67)51(75)64-41(53(77)78)25-34-27-56-29-58-34)60-49(73)39(24-33-16-9-6-10-17-33)61-46(70)36(18-11-12-20-54)59-48(72)38(23-32-14-7-5-8-15-32)62-50(74)40(26-43(55)68)63-52(76)44(31(3)4)66-45(69)35-19-13-21-57-35;3-2(4,5)1(6)7/h5-10,14-17,27,29-31,35-42,44,57,67H,11-13,18-26,28,54H2,1-4H3,(H2,55,68)(H,56,58)(H,59,72)(H,60,73)(H,61,70)(H,62,74)(H,63,76)(H,64,75)(H,65,71)(H,66,69)(H,77,78);(H,6,7)/t35-,36-,37-,38-,39-,40-,41-,42-,44-;/m0./s1
• InChIKey: FXBODCREWDDYNR-DFZCIRLNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-3-methyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]propanamido]-3-phenylpropanamido]hexanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanoic acid; trifluoroacetic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-3-methyl-2-[(2S)-pyrrolidin-2-ylformamido]butanamido]propanamido]-3-phenylpropanamido]hexanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanoic acid; trifluoroacetic acid
• 别名: Hemopressin from rat brain; Hemopressin from rat; L-Prolyl-L-valyl-L-asparaginyl-L-phenylalanyl-L-lysyl-L-phenylalanyl-L-leucyl-L-seryl-L-histidine trifluoroacetate salt; Pro-Val-Asn-Phe-Lys-Phe-Leu-Ser-His trifluoroacetate salt; Hemopressin trifluoroacetate salt

登记号

• CAS号: 568588-77-2(freebase)
• MDL号: MFCD19443861
• PubChem SID: 162248995
• PubChem CID: 71312009

理论计算性质

• Acid pKa: 3.0745199
• 质子受体: 15
• 质子供体: 14
• LogD (pH = 5.5): -8.213717
• LogD (pH = 7.4): -6.341079
• Log P: -4.534414
• 摩尔折射率: 282.0602 cm^3
• 极化性: 110.84002 Å^3
• 极化表面积: 400.15 Å^2
• 可自由旋转的化学键: 34
• 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 off-white 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)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C53H77N13O12 · xC2HF3O2

详细说明

Sigma Aldrich - H3042

Biochem/physiol Actions
Hemopressin is an endogenous hypotensive nonapeptide derived from hemoglobin. Hemopressin reduces appetite, acting as a cannabinoid CB1 inverse agonist. It blocks signaling by CB(1) receptors but not by other members of family A G protein-coupled receptors (including the closely related CB(2) receptors.