tert-butyl N-[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamate

• ChemBase编号: 106322
• 分子式: C34H49F3N8O10
• 平均质量: 786.7956696
• 单一同位素质量: 786.35237447
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCCNC(=N)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C34H49F3N8O10/c1-16(2)12-22(44-32(53)55-33(4,5)6)28(50)43-23(15-46)29(51)45-26(17(3)47)30(52)42-21(8-7-11-40-31(38)39)27(49)41-18-9-10-19-20(34(35,36)37)14-25(48)54-24(19)13-18/h9-10,13-14,16-17,21-23,26,46-47H,7-8,11-12,15H2,1-6H3,(H,41,49)(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H4,38,39,40)/t17-,21+,22+,23+,26+/m1/s1
• InChIKey: WJSDQOQYNPEGNG-AIPUYQDUSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamate
• 别名: Boc-Leu-Ser-Thr-Arg-AFC; Boc-LSTR-AFC; Boc-Leu-Ser-Thr-Arg-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105948
• PubChem CID: 25108542

理论计算性质

• Acid pKa: 11.162116
• 质子受体: 11
• 质子供体: 10
• LogD (pH = 5.5): -2.536614
• LogD (pH = 7.4): -2.5247462
• Log P: -0.7404058
• 摩尔折射率: 200.8505 cm^3
• 极化性: 72.34026 Å^3
• 极化表面积: 283.39 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false