(2S)-6-amino-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-acetamido-3-hydroxypropanamido]hexanamido]acetamido}-3-(pyren-4-yl)propanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-nitrophenyl)propanamido]acetamido}acetamido)hexanamide; trifluoroacetic acid

• ChemBase编号: 155022
• 分子式: C73H84F3N15O16
• 平均质量: 1484.5341696
• 单一同位素质量: 1483.61725634
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cc2cccc3c2c2c1cccc2cc3)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCC[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)NCC(=O)NCC(=O)N[C@H](C(=O)N)CCCCN)Cc1ccc(cc1)[N+](=O)[O-])Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1cc2cccc3c2c2c1cccc2cc3)NC(=O)[C@@H](NC(=O)C)CO
• InChI: InChI=1S/C71H83N15O14.C2HF3O2/c1-41(88)79-59(40-87)71(98)82-54(22-8-10-30-73)66(93)78-39-62(91)81-57(34-47-33-46-17-11-15-44-25-26-45-16-12-19-51(47)64(45)63(44)46)69(96)84-56(31-42-13-3-2-4-14-42)68(95)85-58(35-48-36-75-52-20-6-5-18-50(48)52)70(97)83-55(32-43-23-27-49(28-24-43)86(99)100)67(94)77-37-60(89)76-38-61(90)80-53(65(74)92)21-7-9-29-72;3-2(4,5)1(6)7/h2-6,11-20,23-28,33,36,53-59,75,87H,7-10,21-22,29-32,34-35,37-40,72-73H2,1H3,(H2,74,92)(H,76,89)(H,77,94)(H,78,93)(H,79,88)(H,80,90)(H,81,91)(H,82,98)(H,83,97)(H,84,96)(H,85,95);(H,6,7)/t53-,54-,55-,56-,57-,58-,59-;/m0./s1
• InChIKey: NVRXYBFFJSLZOM-DMJUDXNFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-acetamido-3-hydroxypropanamido]hexanamido]acetamido}-3-(pyren-4-yl)propanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-nitrophenyl)propanamido]acetamido}acetamido)hexanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-6-amino-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-acetamido-3-hydroxypropanamido]hexanamido]acetamido}-3-(pyren-4-yl)propanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-nitrophenyl)propanamido]acetamido}acetamido)hexanamide; trifluoroacetic acid
• 别名: AcSKGPya-F-W-Nop-GGKNH2 trifluoroacetate salt; PL405 trifluoroacetate salt

登记号

• MDL号: MFCD20036265
• PubChem SID: 162249160
• PubChem CID: 71312055

理论计算性质

• 质子供体: 15
• LogD (pH = 5.5): -6.485638
• LogD (pH = 7.4): -5.6423435
• Acid pKa: 11.485519
• 质子受体: 16
• Log P: -0.69410443
• 摩尔折射率: 367.6781 cm^3
• 极化性: 146.67393 Å^3
• 极化表面积: 467.97 Å^2
• 可自由旋转的化学键: 39
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: acetonitrile: water (1:1): ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C71H83N15O14 · xC2HF3O2

详细说明

Sigma Aldrich - L7670

Biochem/physiol Actions
PL405 is a specific and high affinity endothelin converting enzyme-2 (ECE-2) fluorigenic substrate. PL405 is cleaved by ECE-2 at the Pya-F amide bond to yield the highly fluorigenic Ac-SKG-Pya.