4-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(7-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoyl]oxy}-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl)ethyl]phenyl 2,2-dimethylpropanoate

• ChemBase编号: 181004
• 分子式: C52H63N3O13S
• 平均质量: 970.13392
• 单一同位素质量: 969.40816009
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1)CC)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)C(C)(C)C)cc1)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)oc(c(c2=O)c1scc(n1)C)[C@@H](Cc1ccc(cc1)OC(=O)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H63N3O13S/c1-15-32-26-35-39(27-38(32)65-44(57)37(55-47(60)67-51(9,10)11)25-31-18-22-34(23-19-31)63-48(61)68-52(12,13)14)64-42(40(41(35)56)43-53-29(2)28-69-43)36(54-46(59)66-50(6,7)8)24-30-16-20-33(21-17-30)62-45(58)49(3,4)5/h16-23,26-28,36-37H,15,24-25H2,1-14H3,(H,54,59)(H,55,60)/t36-,37-/m1/s1
• InChIKey: ABCCAIHIGJCVOC-FZNHDDJXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(7-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanoyl]oxy}-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl)ethyl]phenyl 2,2-dimethylpropanoate
• IUPAC传统名: 4-[(2R)-2-[(tert-butoxycarbonyl)amino]-2-(7-{[(2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanoyl]oxy}-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-2-yl)ethyl]phenyl 2,2-dimethylpropanoate

登记号

• PubChem SID: 164236914
• PubChem CID: 16395100

理论计算性质

• Acid pKa: 12.396774
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 11.164174
• LogD (pH = 7.4): 11.16417
• Log P: 11.164174
• 摩尔折射率: 257.465 cm^3
• 极化性: 100.456184 Å^3
• 极化表面积: 203.98 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds