bis((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]-4-methyl-2-propanamidopentanamide); sulfuric acid

• ChemBase编号: 132157
• 分子式: C42H82N12O12S
• 平均质量: 979.23868
• 单一同位素质量: 978.58958712
• SMILES: CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O.CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)CC(C)C)CC(C)C)CCCNC(=N)N.O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)CC(C)C)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/2C21H40N6O4.H2O4S/c2*1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23;1-5(2,3)4/h2*12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24);(H2,1,2,3,4)/t2*15-,16-,17-;/m00./s1
• InChIKey: LKRQUQGVONEIAC-VFFZMTJFSA-N

名称和登记号

名称

• IUPAC标准名: bis((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]-4-methyl-2-propanamidopentanamide); sulfuric acid
• IUPAC传统名: bis((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]-4-methyl-2-propanamidopentanamide); sulfuric acid
• 别名: Propionyl-Leu-Leu-Arg-al; Propionyl-leupeptin hemisulfate salt

登记号

• CAS号: 24365-46-6
• MDL号: MFCD00171338
• PubChem SID: 162226434
• PubChem CID: 71308526

理论计算性质

• Acid pKa: 12.506987
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.1084242
• LogD (pH = 7.4): -2.105467
• Log P: -0.072022505
• 摩尔折射率: 129.0104 cm^3
• 极化性: 46.165283 Å^3
• 极化表面积: 166.27 Å^2
• 可自由旋转的化学键: 30
• 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: ≥90% (HPLC)

详细说明

Sigma Aldrich - L3402

Biochem/physiol Actions
Serine and cysteine protease inhibitor.. Estrogen receptors are cleaved by endogenous proteases during isolation, but progressively larger complexes are obtained with increasing concentrations of acetyl- and propionyl-leupeptin.1