(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-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-methylpentanamide; acetic acid

• ChemBase编号: 179021
• 分子式: C66H86N18O15
• 平均质量: 1371.50064
• 单一同位素质量: 1370.65200414
• SMILES: c1ccc2c(c1)[nH]cc2C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1)Cc1c[nH]c2c1cccc2)CO)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C.CC(=O)O
• Canonical SMILES: CC(=O)O.OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1[nH]cnc1
• InChI: InChI=1S/C64H82N18O13.C2H4O2/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;1-2(3)4/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1H3,(H,3,4)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1
• InChIKey: HPPONSCISKROOD-OYLNGHKZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-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-methylpentanamide; acetic acid
• IUPAC传统名: (2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-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-methylpentanamide; acetic acid
• 别名: 6-D-Tryptophan Luteinizing Hormone-Releasing Factor (Swine) Acetate; 6-D-Tryptophan Luteinizing Hormone-Releasing Factor (Pig) Acetate; BIM 21003C; Decapeptyl-Depot; OvuGel; Triptorelin Acetate

登记号

• CAS号: 140194-24-7
• PubChem SID: 164234931
• PubChem CID: 25080282

理论计算性质

• Acid pKa: 9.489732
• 质子受体: 17
• 质子供体: 18
• LogD (pH = 5.5): -6.369703
• LogD (pH = 7.4): -5.622698
• Log P: -3.9246018
• 摩尔折射率: 352.9975 cm^3
• 极化性: 134.37115 Å^3
• 极化表面积: 487.92 Å^2
• 可自由旋转的化学键: 33
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: >222°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - T815800

Synthetic peptide agonist analog of LH-RH. Triptoreline is a potent agonist of LH-releasing hormone, currently used in the treatment of prostatic cancer where therapy may be required over months or years. Antineoplastic (hormonal). Used in the treatment o

参考文献

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• Chiba, M., et al.: Biomaterials, 18, 893 (1990)
• Blanco, D., et al.: Eur. J. Pharm. Biopharm., 45, 285 (1990)
• Sinha, V., et al.: J. Control. Rel., 90, 261 (1990)