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

• ChemBase编号: 130510
• 分子式: C64H83N17O12
• 平均质量: 1282.45052
• 单一同位素质量: 1281.64071118
• SMILES: c12c(C[C@@H](NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c4c([nH]c3)cccc4)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H]3NC(=O)CC3)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)NCC)CCCNC(=N)N)CC(C)C)c[nH]c1cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
• InChIKey: GJKXGJCSJWBJEZ-XRSSZCMZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• 商标名: Ovuplant
• 别名: Deslorelin; Deslorelin; [des-Gly10, D-Trp6]-LH-RH ethylamide

登记号

• CAS号: 57773-65-6
• MDL号: MFCD00167401
• PubChem SID: 162224789
• PubChem CID: 25077495; 25074999
• ATC码: QH01CA93
• 美国药典/FDA物质标识码: TKG3I66TVE
• 维基百科标题: Deslorelin

理论计算性质

• Acid pKa: 9.489441
• 质子受体: 16
• 质子供体: 17
• LogD (pH = 5.5): -4.6005955
• LogD (pH = 7.4): -3.5863442
• Log P: -1.9002702
• 摩尔折射率: 349.2736 cm^3
• 极化性: 133.11295 Å^3
• 极化表面积: 444.83 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: OK6755000
• 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

• 给药途径: implant / Inhalation
• 排泄: renal
• 妊娠期药物分类: X (USA)
• 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)

详细说明

Sigma Aldrich - L5386

Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-NHEt
Biochem/physiol Actions
Long-acting LH-RH agonist.