2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanoic acid

• ChemBase编号: 133272
• 分子式: C45H59N11O8
• 平均质量: 882.01886
• 单一同位素质量: 881.4548079
• SMILES: CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2c1cccc2)N)C
• InChI: InChI=1S/C45H59N11O8/c1-24(2)15-35(42(60)52-34(13-14-39(47)57)41(59)56-38(45(63)64)16-25(3)4)54-43(61)36(18-27-21-50-33-12-8-6-10-30(27)33)55-44(62)37(19-28-22-48-23-51-28)53-40(58)31(46)17-26-20-49-32-11-7-5-9-29(26)32/h5-12,20-25,31,34-38,49-50H,13-19,46H2,1-4H3,(H2,47,57)(H,48,51)(H,52,60)(H,53,58)(H,54,61)(H,55,62)(H,56,59)(H,63,64)
• InChIKey: PBLMMVDDGREFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanoic acid
• IUPAC传统名: 2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(3H-imidazol-4-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanoic acid
• 别名: α1-Mating factor fragment 1-6; Trp-His-Trp-Leu-Gln-Leu

登记号

• CAS号: 65418-88-4
• MDL号: MFCD00133882
• PubChem SID: 162227549; 24900091
• PubChem CID: 3611372

理论计算性质

• Acid pKa: 3.5570426
• 质子受体: 10
• 质子供体: 11
• LogD (pH = 5.5): -1.7594252
• LogD (pH = 7.4): -1.0633535
• Log P: -1.0570253
• 摩尔折射率: 235.9168 cm^3
• 极化性: 93.9275 Å^3
• 极化表面积: 312.17 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

• 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

Sigma Aldrich - T2903

Amino Acid Sequence
Trp-His-Trp-Leu-Gln-Leu
Biochem/physiol Actions
Induces morphological changes on alpha-mating type cells.