1-(2-{2-[3-(1-benzyl-1H-imidazol-4-yl)-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido}-5-carbamimidamidopentanoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 133628
• 分子式: C66H86N18O12
• 平均质量: 1323.50244
• 单一同位素质量: 1322.66726028
• SMILES: CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn(cn1)Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(Cc1ncn(c1)Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)
• InChIKey: HHXHVIJIIXKSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[3-(1-benzyl-1H-imidazol-4-yl)-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido}-5-carbamimidamidopentanoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2-{2-[3-(1-benzylimidazol-4-yl)-2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido}-5-carbamimidamidopentanoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: Histrelin; [des-Gly10, D-His(Bzl)6]-LH-RH ethylamide

登记号

• CAS号: 76712-82-8
• MDL号: MFCD00133494
• PubChem SID: 24896325; 162227905
• PubChem CID: 25078009

理论计算性质

• Acid pKa: 9.490408
• 质子受体: 17
• 质子供体: 16
• LogD (pH = 5.5): -5.6043873
• LogD (pH = 7.4): -4.207813
• Log P: -2.476892
• 摩尔折射率: 360.6391 cm^3
• 极化性: 136.12659 Å^3
• 极化表面积: 446.86 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

• 外观: powder

安全信息

• RTECS编号: OK6370800
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60
• 安全公开号: 53-22-36/37/39-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360
• GHS警示性声明: P201-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... GNRH1(2796), GNRHR(2798)mouse ... GNRH1(14714), GNRHR(14715)rat ... GNRH1(25194), GNRHR(81668)

产品相关信息

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

详细说明

Sigma Aldrich - L2761

Amino Acid Sequence
Glp-His-Trp-Ser-Tyr-His(Bzl)-Leu-Arg-Pro-NHEt
Biochem/physiol Actions
Potent LH-RH agonist; inhibits actions of sex steroids on the male and female reproductive organs.
Features and Benefits
Has greater lipophilicity than other LH-RH agonists, but retains high water solubility