2-[2-(2-{2-[6-amino-2-(3-hydroxy-2-{2-[2-({1-[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]acetamido}propanamido)hexanamido]-3-methylbutanamido}-3-methylpentanamido)-4-methylpentanamido]-3-phenylpropanoic acid

• ChemBase编号: 132270
• 分子式: C54H84N12O14
• 平均质量: 1125.31676
• 单一同位素质量: 1124.62299543
• SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)C(CC)C)C(C)C)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC(=O)N1)CO
• InChI: InChI=1S/C54H84N12O14/c1-7-32(6)45(51(76)61-36(25-30(2)3)47(72)62-37(54(79)80)26-33-15-9-8-10-16-33)64-50(75)44(31(4)5)63-46(71)34(17-11-12-22-55)60-48(73)38(29-67)59-43(70)28-56-42(69)27-57-49(74)39-18-13-23-65(39)53(78)40-19-14-24-66(40)52(77)35-20-21-41(68)58-35/h8-10,15-16,30-32,34-40,44-45,67H,7,11-14,17-29,55H2,1-6H3,(H,56,69)(H,57,74)(H,58,68)(H,59,70)(H,60,73)(H,61,76)(H,62,72)(H,63,71)(H,64,75)(H,79,80)
• InChIKey: QXXBUXBKXUHVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{2-[6-amino-2-(3-hydroxy-2-{2-[2-({1-[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]acetamido}propanamido)hexanamido]-3-methylbutanamido}-3-methylpentanamido)-4-methylpentanamido]-3-phenylpropanoic acid
• IUPAC传统名: 2-[2-(2-{2-[6-amino-2-(3-hydroxy-2-{2-[2-({1-[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]acetamido}propanamido)hexanamido]-3-methylbutanamido}-3-methylpentanamido)-4-methylpentanamido]-3-phenylpropanoic acid
• 别名: pGlu-Pro-Pro-Gly-Gly-Ser-Lys-Val-Ile-Leu-Phe; Hydra Peptide

登记号

• CAS号: 79943-68-3
• MDL号: MFCD00133406
• PubChem SID: 162226547
• PubChem CID: 4056971

理论计算性质

• Acid pKa: 3.6097963
• 质子受体: 15
• 质子供体: 12
• LogD (pH = 5.5): -5.1630545
• LogD (pH = 7.4): -5.1592155
• Log P: -5.15887
• 摩尔折射率: 287.1929 cm^3
• 极化性: 112.79923 Å^3
• 极化表面积: 386.07 Å^2
• 可自由旋转的化学键: 31
• 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

详细说明

Sigma Aldrich - H4770

Biochem/physiol Actions
Hydra morphogenic peptide
Linkage
Similar to H 2136, but produced by Sigma