tert-butyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamate

• ChemBase编号: 106482
• 分子式: C24H46ClN9O5
• 平均质量: 576.13234
• 单一同位素质量: 575.3310433
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N
• InChI: InChI=1S/C24H46ClN9O5/c1-14(2)12-17(34-23(38)39-24(3,4)5)20(37)33-16(9-7-11-31-22(28)29)19(36)32-15(18(35)13-25)8-6-10-30-21(26)27/h14-17H,6-13H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)(H4,26,27,30)(H4,28,29,31)/t15-,16-,17-/m0/s1
• InChIKey: DUDXUIZUGAVZKG-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamate
• 别名: Boc-Leu-Arg-Arg-CMK; Boc-LRR-CMK; Boc-Leu-Arg-Arg-Chloromethylketone

登记号

• PubChem SID: 162105478
• PubChem CID: 25108661

理论计算性质

• Acid pKa: 12.21817
• 质子受体: 10
• 质子供体: 9
• LogD (pH = 5.5): -4.6898646
• LogD (pH = 7.4): -4.681565
• Log P: -0.42712927
• 摩尔折射率: 168.7946 cm^3
• 极化性: 57.325718 Å^3
• 极化表面积: 237.4 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false