N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]-4-hydroxypyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{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]acetamido}-4-methylpentanamide

• ChemBase编号: 133225
• 分子式: C55H75N17O14
• 平均质量: 1198.2895
• 单一同位素质量: 1197.56794017
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CC(CC1C(=O)NCC(=O)N)O)NC(=O)CNC(=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: OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CC(CC1C(=O)NCC(=O)N)O)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1
• InChI: InChI=1S/C55H75N17O14/c1-28(2)16-38(49(81)67-37(8-5-15-60-55(57)58)54(86)72-25-33(75)20-43(72)53(85)62-23-44(56)76)66-46(78)24-63-47(79)39(17-29-9-11-32(74)12-10-29)68-52(84)42(26-73)71-50(82)40(18-30-21-61-35-7-4-3-6-34(30)35)69-51(83)41(19-31-22-59-27-64-31)70-48(80)36-13-14-45(77)65-36/h3-4,6-7,9-12,21-22,27-28,33,36-43,61,73-75H,5,8,13-20,23-26H2,1-2H3,(H2,56,76)(H,59,64)(H,62,85)(H,63,79)(H,65,77)(H,66,78)(H,67,81)(H,68,84)(H,69,83)(H,70,80)(H,71,82)(H4,57,58,60)
• InChIKey: IFKVSSKFSAFSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]-4-hydroxypyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{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]acetamido}-4-methylpentanamide
• IUPAC传统名: N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopentan-2-yl}-2-{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]acetamido}-4-methylpentanamide
• 别名: pGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Hyp-Gly-NH2; [Hyp9]-LH-RH

登记号

• CAS号: 67019-13-0
• MDL号: MFCD00214314
• PubChem SID: 162227502; 24896454
• PubChem CID: 4093586

理论计算性质

• Acid pKa: 9.48934
• 质子受体: 18
• 质子供体: 18
• LogD (pH = 5.5): -9.8412485
• LogD (pH = 7.4): -9.0939665
• Log P: -7.3961377
• 摩尔折射率: 314.116 cm^3
• 极化性: 118.52778 Å^3
• 极化表面积: 492.36 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false

分子性质

安全信息

• 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 ... Nts(299757)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Sigma Aldrich - L7154

Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Hyp-Gly-NH2