2-[2-(2-{5-carbamimidamido-2-[2-(2-cyclohexylacetamido)-3-phenylpropanamido]pentanamido}-3-hydroxypropanamido)-3-methylbutanamido]pentanediamide

• ChemBase编号: 133051
• 分子式: C36H58N10O8
• 平均质量: 758.90792
• 单一同位素质量: 758.44390887
• SMILES: CC(C)C(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CC1CCCCC1
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CC1CCCCC1)CCCNC(=N)N
• InChI: InChI=1S/C36H58N10O8/c1-21(2)30(35(54)43-24(31(38)50)15-16-28(37)48)46-34(53)27(20-47)45-32(51)25(14-9-17-41-36(39)40)44-33(52)26(18-22-10-5-3-6-11-22)42-29(49)19-23-12-7-4-8-13-23/h3,5-6,10-11,21,23-27,30,47H,4,7-9,12-20H2,1-2H3,(H2,37,48)(H2,38,50)(H,42,49)(H,43,54)(H,44,52)(H,45,51)(H,46,53)(H4,39,40,41)
• InChIKey: CQRVUZFZOUAQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{5-carbamimidamido-2-[2-(2-cyclohexylacetamido)-3-phenylpropanamido]pentanamido}-3-hydroxypropanamido)-3-methylbutanamido]pentanediamide
• IUPAC传统名: 2-[2-(2-{5-carbamimidamido-2-[2-(2-cyclohexylacetamido)-3-phenylpropanamido]pentanamido}-3-hydroxypropanamido)-3-methylbutanamido]pentanediamide
• 别名: Cyclohexylacetyl-Phe-Arg-Ser-Val-Gln amide

登记号

• CAS号: 113584-01-3
• MDL号: MFCD00076857
• PubChem SID: 162227328; 24892915
• PubChem CID: 4657549

理论计算性质

• Acid pKa: 11.452506
• 质子受体: 11
• 质子供体: 11
• LogD (pH = 5.5): -4.3995705
• LogD (pH = 7.4): -4.3925853
• Log P: -2.7146993
• 摩尔折射率: 207.9269 cm^3
• 极化性: 77.08958 Å^3
• 极化表面积: 313.81 Å^2
• 可自由旋转的化学键: 23
• 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)