N-[1-({1-[(1-{2-[(1-carbamoylethyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)-5-(pyridin-3-ylformamido)pentyl]-2-(2-{2-[3-(4-chlorophenyl)-2-[2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido}-3-hydroxypropanamido)-6-(pyridin-3-ylformamido)hexanamide

• ChemBase编号: 132415
• 分子式: C82H108ClN17O14
• 平均质量: 1591.29342
• 单一同位素质量: 1589.7950189
• SMILES: CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)c1cccnc1)NC(=O)C(CCCCNC(=O)c1cccnc1)NC(=O)C(CO)NC(=O)C(Cc1cccnc1)NC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)CCCCNC(=O)c1cccnc1)CCCCNC(=O)c1cccnc1)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
• InChI: InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)
• InChIKey: QRYFGTULTGLGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({1-[(1-{2-[(1-carbamoylethyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)-5-(pyridin-3-ylformamido)pentyl]-2-(2-{2-[3-(4-chlorophenyl)-2-[2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido}-3-hydroxypropanamido)-6-(pyridin-3-ylformamido)hexanamide
• IUPAC传统名: N-[1-({1-[(1-{2-[(1-carbamoylethyl)carbamoyl]pyrrolidin-1-yl}-6-(isopropylamino)-1-oxohexan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)-5-(pyridin-3-ylformamido)pentyl]-2-(2-{2-[3-(4-chlorophenyl)-2-[2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido}-3-hydroxypropanamido)-6-(pyridin-3-ylformamido)hexanamide
• 别名: Antide

登记号

• CAS号: 112568-12-4
• MDL号: MFCD00133104
• PubChem SID: 24891367; 162226692
• PubChem CID: 16133071

理论计算性质

• Acid pKa: 11.252524
• 质子受体: 18
• 质子供体: 14
• LogD (pH = 5.5): -2.1871684
• LogD (pH = 7.4): -1.8180567
• Log P: 0.7548586
• 摩尔折射率: 425.0948 cm^3
• 极化性: 166.11554 Å^3
• 极化表面积: 454.43 Å^2
• 可自由旋转的化学键: 46
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: AY2961700
• 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: rat ... Gnrhr(81668)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - A8802

Amino Acid Sequence
Ac-Ala-Phe-Ala-Ser-Lys-Lys-Leu-Lys-Pro-Ala-NH2
Biochem/physiol Actions
LH-RH antagonist with high anti-ovulatory and negligible histamine release activity.