(2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-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]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 130509
• 分子式: C60H86N16O13
• 平均质量: 1239.42424
• 单一同位素质量: 1238.65602689
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CO)COC(C)(C)C)CC(C)C)CCCN=C(N)N
• InChI: InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1
• InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-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]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-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]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• 商标名: Etilamide
• 别名: D-Ser(Tbu)^6EA^10LHRH; Buserelin

登记号

• CAS号: 57982-77-1
• PubChem SID: 162224788
• PubChem CID: 50225
• ATC码: QH01CA90; L02AE01
• CHEMBL: 1909304
• Chemspider ID: 45545
• DrugBank ID: DB06719
• 美国药典/FDA物质标识码: PXW8U3YXDV
• 维基百科标题: Buserelin

理论计算性质

• Acid pKa: 9.47015
• 质子受体: 17
• 质子供体: 15
• LogD (pH = 5.5): -5.842275
• LogD (pH = 7.4): -5.0755763
• Log P: -3.415327
• 摩尔折射率: 323.9415 cm^3
• 极化性: 126.46944 Å^3
• 极化表面积: 440.77 Å^2
• 可自由旋转的化学键: 33
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: implant, intranasal
• 排泄: Renal
• 半衰期: 72 to 80 minutes
• 法定药品分级: ?-only
• 妊娠期药物分类: X