(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[2-(2-{[(2S)-2-amino-3-phenylpropyl]amino}acetamido)acetamido]-3-phenylpropanamido]-3-hydroxybutanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamide

• ChemBase编号: 132747
• 分子式: C61H102N22O14
• 平均质量: 1367.60158
• 单一同位素质量: 1366.79458605
• SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@H](Cc1ccccc1)N)O
• 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)CCCCN)CCCNC(=N)N)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@H](Cc1ccccc1)N)C)CCCNC(=N)N
• InChI: InChI=1S/C61H102N22O14/c1-35(75-48(87)33-74-59(97)50(37(3)85)83-57(95)45(29-39-18-8-5-9-19-39)77-49(88)32-73-47(86)31-70-30-40(64)28-38-16-6-4-7-17-38)52(90)79-44(23-15-27-72-61(68)69)55(93)81-42(21-11-13-25-63)56(94)82-46(34-84)58(96)76-36(2)53(91)80-43(22-14-26-71-60(66)67)54(92)78-41(51(65)89)20-10-12-24-62/h4-9,16-19,35-37,40-46,50,70,84-85H,10-15,20-34,62-64H2,1-3H3,(H2,65,89)(H,73,86)(H,74,97)(H,75,87)(H,76,96)(H,77,88)(H,78,92)(H,79,90)(H,80,91)(H,81,93)(H,82,94)(H,83,95)(H4,66,67,71)(H4,68,69,72)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1
• InChIKey: ZHKMSRDIVOXQKP-YILJZHMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[2-(2-{[(2S)-2-amino-3-phenylpropyl]amino}acetamido)acetamido]-3-phenylpropanamido]-3-hydroxybutanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamide
• IUPAC传统名: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[2-(2-{[(2S)-2-amino-3-phenylpropyl]amino}acetamido)acetamido]-3-phenylpropanamido]-3-hydroxybutanamido]acetamido}propanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]hexanamide
• 别名: [Phe1-ψ(CH2-NH)-Gly2]-Nociceptin Fragment 1-13 amide

登记号

• MDL号: MFCD01631267
• PubChem SID: 162227024
• PubChem CID: 6324602

理论计算性质

• 质子受体: 24
• 质子供体: 24
• LogD (pH = 5.5): -23.7474
• LogD (pH = 7.4): -21.00516
• Log P: -9.390358
• 摩尔折射率: 374.4726 cm^3
• 极化性: 138.25087 Å^3
• 极化表面积: 617.54 Å^2
• 可自由旋转的化学键: 48
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: lyophilized 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 ... PNOC(5368)

产品相关信息

• 纯度: >95%

详细说明

Sigma Aldrich - N9908

Amino Acid Sequence
Phe-(CH2-NH)-Gly-Gly-Phe-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
Biochem/physiol Actions
Selective ORL1 opioid receptor antagonist at peripheral receptors. It functions as a partial agonist at central ORL1 receptors.

Sigma Aldrich - N213

Amino Acid Sequence
Phe-(CH2-NH)-Gly-Gly-Phe-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
Biochem/physiol Actions
Selective ORL1 opioid receptor antagonist at peripheral receptors. It functions as a partial agonist at central ORL1 receptors.