N-(4-carbamimidamido-1-{[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-4-methylpentanamide

• ChemBase编号: 103858
• 分子式: C31H46N10O7
• 平均质量: 670.75974
• 单一同位素质量: 670.35509386
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)CC(C)C)NC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C31H46N10O7/c1-16(2)12-23(40-30(48)24(15-42)41-28(46)21-9-10-25(43)37-21)29(47)38-20(8-5-11-35-31(33)34)27(45)39-22(26(32)44)13-17-14-36-19-7-4-3-6-18(17)19/h3-4,6-7,14,16,20-24,36,42H,5,8-13,15H2,1-2H3,(H2,32,44)(H,37,43)(H,38,47)(H,39,45)(H,40,48)(H,41,46)(H4,33,34,35)
• InChIKey: XORALSSAZDWAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamimidamido-1-{[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-4-methylpentanamide
• IUPAC传统名: N-(4-carbamimidamido-1-{[1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)-2-{3-hydroxy-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-4-methylpentanamide
• 别名: PyroGLU-SER-LEU-ARG-TRP AMIDE; Antho-RW amide I; pGlu-Ser-Leu-Arg-Trp-NH2

登记号

• CAS号: 114056-25-6
• MDL号: MFCD00133755
• PubChem SID: 162103204; 24898932
• PubChem CID: 4205423

理论计算性质

• Acid pKa: 10.914807
• 质子受体: 10
• 质子供体: 11
• LogD (pH = 5.5): -5.2058406
• LogD (pH = 7.4): -5.1860485
• Log P: -3.3269868
• 摩尔折射率: 183.4482 cm^3
• 极化性: 68.14625 Å^3
• 极化表面积: 286.51 Å^2
• 可自由旋转的化学键: 18
• 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)
• Empirical Formula (Hill Notation): C31H46N10O7

详细说明

MP Biomedicals - 02153103

A neuropeptide originally isolated from sea anemones.

Sigma Aldrich - P9924

Other Notes
Neuropeptide originally isolated from sea anemones

参考文献

• Graff, D. and Grimmelikhuijzen, C.J.P., Brain Res., 422: 354, (1988).