(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(2S)-2-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid; trifluoroacetic acid

• ChemBase编号: 154831
• 分子式: C179H280F3N49O60
• 平均质量: 4135.4260096
• 单一同位素质量: 4133.03172207
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.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)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)CC(=O)O)CCC(=O)N)C)CCC(=O)O)Cc1ccccc1)CCC(=O)O)C)C)CC(C)C)CCC(=O)N)C(C)C)CC(C)C)CCCNC(=N)N)CC(C)C)CC(C)C)CC(C)C)C)C)CC(=O)O)CC(C)C)CCC(=O)N)[C@H](O)C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CO)CC(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C177H279N49O58.C2HF3O2/c1-81(2)64-107(152(260)194-89(16)141(249)190-77-131(236)193-95(22)171(279)223-60-30-40-123(223)166(274)205-106(51-56-134(240)241)174(282)226-63-32-41-124(226)167(275)215-113(70-97-34-25-24-26-35-97)159(267)204-105(50-55-133(238)239)173(281)224-61-31-39-122(224)165(273)198-93(20)144(252)203-104(49-54-128(181)233)172(280)225-62-33-42-125(225)168(276)216-116(74-136(244)245)154(262)195-92(19)145(253)217-118(175(283)284)71-98-43-45-99(230)46-44-98)207-150(258)102(47-52-126(179)231)201-169(277)138(87(13)14)220-161(269)112(69-86(11)12)209-148(256)100(36-27-57-187-176(183)184)199-155(263)109(66-83(5)6)210-157(265)111(68-85(9)10)211-156(264)108(65-82(3)4)206-143(251)91(18)192-130(235)76-189-142(250)90(17)197-164(272)121-38-29-59-222(121)132(237)78-191-147(255)115(73-135(242)243)213-158(266)110(67-84(7)8)208-151(259)103(48-53-127(180)232)202-170(278)139(96(23)229)221-146(254)94(21)196-153(261)114(72-129(182)234)212-163(271)120(80-228)219-149(257)101(37-28-58-188-177(185)186)200-160(268)117(75-137(246)247)214-162(270)119(79-227)218-140(248)88(15)178;3-2(4,5)1(6)7/h24-26,34-35,43-46,81-96,100-125,138-139,227-230H,27-33,36-42,47-80,178H2,1-23H3,(H2,179,231)(H2,180,232)(H2,181,233)(H2,182,234)(H,189,250)(H,190,249)(H,191,255)(H,192,235)(H,193,236)(H,194,260)(H,195,262)(H,196,261)(H,197,272)(H,198,273)(H,199,263)(H,200,268)(H,201,277)(H,202,278)(H,203,252)(H,204,267)(H,205,274)(H,206,251)(H,207,258)(H,208,259)(H,209,256)(H,210,265)(H,211,264)(H,212,271)(H,213,266)(H,214,270)(H,215,275)(H,216,276)(H,217,253)(H,218,248)(H,219,257)(H,220,269)(H,221,254)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,283,284)(H4,183,184,187)(H4,185,186,188);(H,6,7)/t88-,89-,90-,91-,92-,93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,138-,139-;/m0./s1
• InChIKey: PBRJDIQIICROHQ-URAAVIGWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(2S)-2-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid; trifluoroacetic acid
• IUPAC传统名: (4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(2S)-2-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid; trifluoroacetic acid
• 别名: H-Ala-Ser-Asp-Arg-Ser-Asn-Ala-Thr-Gln-Leu-Asp-Gly-Pro-Ala-Gly-Ala-Leu-Leu-Leu-Arg-Leu-Val-Gln-Leu-Ala-Gly-Ala-Pro-Glu-Pro-Phe-Glu-Pro-Ala-Gln-Pro-Asp-Ala-Tyr-OH trifluoroacetate; Copeptin trifluoroacetate human

登记号

• CAS号: 78362-34-2(freebase)
• MDL号: MFCD18782466
• PubChem SID: 162248969
• PubChem CID: 71311997

理论计算性质

• Acid pKa: 2.7501137
• 质子受体: 65
• 质子供体: 54
• LogD (pH = 5.5): -31.882364
• LogD (pH = 7.4): -38.36238
• Log P: -25.743866
• 摩尔折射率: 1006.3023 cm^3
• 极化性: 386.0075 Å^3
• 极化表面积: 1688.75 Å^2
• 可自由旋转的化学键: 124
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >1 mg/mL
• 外观: white to off-white powder

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C177H279N49O58 · xC2HF3O2

详细说明

Sigma Aldrich - C8749

Biochem/physiol Actions
Copeptin, the C-terminal part of the vasopressin prohormone is a stable and sensitive surrogate marker for AVP release. Copeptin, a 39-amino acid glycopeptide that comprises the C-terminal part of the Arginine vasopressin (AVP) precursor (CT-proAVP), is cosynthesized with AVP. AVP is a primary secretagogue of the hypothalamo-pituitary-adrenal axis, a key hormone for maintaining fluid balance and vascular tone, and is a marker of acute endogenous stress. However, it has a short half-life and measurement of mature AVP is difficult and subject to errors. Copeptin in contrast is stable and easily measured.