(4S)-4-[(2S)-6-amino-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]propanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}butanoic acid

• ChemBase编号: 131335
• 分子式: C96H140N20O25S
• 平均质量: 2006.3228
• 单一同位素质量: 2005.00192108
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C
• Canonical SMILES: NCCCC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)[C@H](CC)C)CC(=O)O)CC(C)C)Cc1nc[nH]c1)C)Cc1ccccc1)Cc1ccc(cc1)O)C(C)C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CCSC)CC(=O)O
• InChI: InChI=1S/C96H140N20O25S/c1-15-52(9)79(94(138)113-74(96(140)141)42-59-46-99-63-27-21-20-26-62(59)63)116-95(139)80(53(10)16-2)115-92(136)73(45-77(123)124)111-88(132)68(39-50(5)6)108-90(134)71(43-60-47-98-48-100-60)107-81(125)54(11)102-86(130)69(40-57-24-18-17-19-25-57)109-89(133)70(41-58-29-31-61(118)32-30-58)112-93(137)78(51(7)8)114-82(126)55(12)101-83(127)65(33-34-75(119)120)105-84(128)64(28-22-23-36-97)104-91(135)72(44-76(121)122)110-85(129)66(35-37-142-14)106-87(131)67(38-49(3)4)103-56(13)117/h17-21,24-27,29-32,46-55,64-74,78-80,99,118H,15-16,22-23,28,33-45,97H2,1-14H3,(H,98,100)(H,101,127)(H,102,130)(H,103,117)(H,104,135)(H,105,128)(H,106,131)(H,107,125)(H,108,134)(H,109,133)(H,110,129)(H,111,132)(H,112,137)(H,113,138)(H,114,126)(H,115,136)(H,116,139)(H,119,120)(H,121,122)(H,123,124)(H,140,141)/t52-,53-,54-,55-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-,80-/m0/s1
• InChIKey: AYJUXFCWNAVJLN-FHOIYVHLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[(2S)-6-amino-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]propanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (4S)-4-[(2S)-6-amino-2-[(2S)-3-carboxy-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]propanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• 别名: N-Acetyl-[Ala11,15]-Endothelin 1 fragment 6-21; BQ-3020

登记号

• CAS号: 143113-45-5
• MDL号: MFCD00236977
• PubChem SID: 162225613
• PubChem CID: 16178853

理论计算性质

• 质子受体: 27
• 质子供体: 24
• LogD (pH = 5.5): -7.241075
• LogD (pH = 7.4): -11.463737
• Log P: -3.7562408
• 摩尔折射率: 514.1206 cm^3
• 极化性: 202.5662 Å^3
• 极化表面积: 705.52 Å^2
• 可自由旋转的化学键: 63
• 里宾斯基五规则: false
• Acid pKa: 3.1326625

分子性质

理化性质

• 外观: white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... EDN1(1906)

产品相关信息

• 纯度: ≥90%

详细说明

Sigma Aldrich - E139

Amino Acid Sequence
Ac-Leu-Met-Asp-Lys-Glu-Ala-Val-Tyr-Phe-Ala-His-Leu-Asp-Ile-Ile-Trp
Biochem/physiol Actions
Selective ETB endothelin receptor agonist.