2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 153522
• 分子式: C44H67N13O9
• 平均质量: 922.08448
• 单一同位素质量: 921.51847079
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(C)N
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)C)CCCNC(=N)N)C
• InChI: InChI=1S/C44H67N13O9/c1-25(2)22-32(54-37(60)31(13-8-20-51-44(48)49)53-40(63)35-14-9-21-57(35)41(64)26(3)45)38(61)52-30(12-7-19-50-43(46)47)36(59)55-33(23-27-10-5-4-6-11-27)39(62)56-34(42(65)66)24-28-15-17-29(58)18-16-28/h4-6,10-11,15-18,25-26,30-35,58H,7-9,12-14,19-24,45H2,1-3H3,(H,52,61)(H,53,63)(H,54,60)(H,55,59)(H,56,62)(H,65,66)(H4,46,47,50)(H4,48,49,51)
• InChIKey: NXTLZAZOGADWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: 2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanoic acid
• 别名: α-Bag Cell Peptide 1-7; Ala-Pro-Arg-Leu-Arg-Phe-Tyr

登记号

• CAS号: 87549-54-0
• PubChem SID: 162247661
• PubChem CID: 71311671

理论计算性质

• Acid pKa: 3.3186197
• 质子受体: 16
• 质子供体: 14
• LogD (pH = 5.5): -7.595597
• LogD (pH = 7.4): -5.899936
• Log P: -4.8544903
• 摩尔折射率: 263.7149 cm^3
• 极化性: 94.17753 Å^3
• 极化表面积: 373.16 Å^2
• 可自由旋转的化学键: 26
• 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

• 纯度: ≥97% (HPLC)
• 主要成分: Peptide content, ~70%
• Empirical Formula (Hill Notation): C44H67N13O9