2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido)-3-methylbutanamido]-3-methylbutanamido}-3-carbamoylpropanamido)-3-carboxypropanamido]-4-methylpentanoic acid

• ChemBase编号: 103887
• 分子式: C38H59N9O13
• 平均质量: 849.92756
• 单一同位素质量: 849.42323299
• SMILES: CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)C)CC(=O)N)CC(=O)O)C
• InChI: InChI=1S/C38H59N9O13/c1-17(2)12-26(38(59)60)45-35(56)25(15-29(51)52)43-34(55)24(14-27(40)49)44-36(57)30(18(3)4)47-37(58)31(19(5)6)46-32(53)20(7)42-28(50)16-41-33(54)23(39)13-21-8-10-22(48)11-9-21/h8-11,17-20,23-26,30-31,48H,12-16,39H2,1-7H3,(H2,40,49)(H,41,54)(H,42,50)(H,43,55)(H,44,57)(H,45,56)(H,46,53)(H,47,58)(H,51,52)(H,59,60)
• InChIKey: URCVABGAANCWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido)-3-methylbutanamido]-3-methylbutanamido}-3-carbamoylpropanamido)-3-carboxypropanamido]-4-methylpentanoic acid
• IUPAC传统名: 2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido)-3-methylbutanamido]-3-methylbutanamido}-3-carbamoylpropanamido)-3-carboxypropanamido]-4-methylpentanoic acid
• 别名: TYR-GLY-ALA-VAL-VAL-ASN-ASP-LEU; Tyr-Gly-Ala-Val-Val-Asn-Asp-Leu

登记号

• CAS号: 103424-74-4
• PubChem SID: 162091569
• PubChem CID: 15611604

理论计算性质

• Acid pKa: 3.248278
• 质子受体: 14
• 质子供体: 12
• LogD (pH = 5.5): -6.4314003
• LogD (pH = 7.4): -8.2178545
• Log P: -5.2204986
• 摩尔折射率: 209.2429 cm^3
• 极化性: 82.4488 Å^3
• 极化表面积: 367.64 Å^2
• 可自由旋转的化学键: 25
• 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

MP Biomedicals - 02153187

Herpes virus ribonucleotide reductase inhibitor.

参考文献

• Cohen, E.A., Nature, 321: 441, (1986).
• Dutia, B.M., Nature, 321: 439, (1986).