(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-(thiophen-2-yl)propanamido]-5-carbamimidamidopentanoic acid

• ChemBase编号: 153798
• 分子式: C62H95N19O14S2
• 平均质量: 1394.6666
• 单一同位素质量: 1393.67473082
• SMILES: c1ccc(cc1)C[C@H](C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=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)O)CCCNC(=N)N)Cc1cccs1)Cc1ccccc1)CO)Cc1cccs1)O)CCCNC(=N)N)NC(=O)[C@H](CCCCN)N
• InChI: InChI=1S/C62H95N19O14S2/c63-22-6-4-17-40(65)51(85)74-41(18-5-7-23-64)52(86)75-42(19-8-24-70-61(66)67)58(92)80-26-10-21-48(80)59(93)81-34-37(83)30-49(81)57(91)72-33-50(84)73-45(31-38-15-11-27-96-38)54(88)79-47(35-82)56(90)77-44(29-36-13-2-1-3-14-36)53(87)78-46(32-39-16-12-28-97-39)55(89)76-43(60(94)95)20-9-25-71-62(68)69/h1-3,11-16,27-28,37,40-49,82-83H,4-10,17-26,29-35,63-65H2,(H,72,91)(H,73,84)(H,74,85)(H,75,86)(H,76,89)(H,77,90)(H,78,87)(H,79,88)(H,94,95)(H4,66,67,70)(H4,68,69,71)/t37-,40+,41+,42+,43+,44-,45+,46+,47+,48+,49+/m1/s1
• InChIKey: BAPXVPGXAHEAKB-BYZYXFGASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-(thiophen-2-yl)propanamido]-5-carbamimidamidopentanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-(thiophen-2-yl)propanamido]-5-carbamimidamidopentanoic acid
• 别名: Lys-Lys-(Hyp3,β-(2-thienyl)-Ala5,8,D-Phe7)-Bradykinin

登记号

• MDL号: MFCD00076278
• PubChem SID: 162247937
• PubChem CID: 71311733

理论计算性质

• Acid pKa: 3.9127042
• 质子受体: 23
• 质子供体: 20
• LogD (pH = 5.5): -18.061825
• LogD (pH = 7.4): -15.524022
• Log P: -7.4021482
• 摩尔折射率: 376.5508 cm^3
• 极化性: 138.57071 Å^3
• 极化表面积: 553.04 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

分子性质

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

产品相关信息

• 主要成分: Peptide content, ≥70%
• Empirical Formula (Hill Notation): C62H95N19O14S2

详细说明

Sigma Aldrich - B5309

Amino Acid Sequence
Lys-Lys-Arg-Pro-Hyp-Gly-β-(2-thienyl)-Ala-Ser-D-Phe-β-(2-thienyl)-Ala-Arg-OH
Biochem/physiol Actions
An analog of bradykinin which is a specific inhibitor of five different actions of bradykinin.