benzyl (4R)-4-[(2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]hexanamido]-4-{[(1R)-1-{[(3R)-4-methyl-2-oxo-1-phenoxyhexan-3-yl]carbamoyl}ethyl]carbamoyl}butanoate

• ChemBase编号: 182774
• 分子式: C53H74N6O12
• 平均质量: 987.18766
• 单一同位素质量: 986.53647184
• SMILES: C(=O)(N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)COc1ccccc1)C(CC)C)C)CCC(=O)OCc1ccccc1)CCCCNC(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)COc1ccccc1)C(CC)C)C)CCC(=O)OCc1ccccc1)CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C53H74N6O12/c1-9-35(3)45(43(60)34-68-40-26-18-13-19-27-40)58-47(62)37(5)55-48(63)42(29-30-44(61)69-32-38-22-14-11-15-23-38)56-49(64)41(28-20-21-31-54-51(66)70-33-39-24-16-12-17-25-39)57-50(65)46(36(4)10-2)59-52(67)71-53(6,7)8/h11-19,22-27,35-37,41-42,45-46H,9-10,20-21,28-34H2,1-8H3,(H,54,66)(H,55,63)(H,56,64)(H,57,65)(H,58,62)(H,59,67)/t35?,36?,37-,41-,42-,45-,46-/m1/s1
• InChIKey: NQEZFNFSMPRXCJ-WRXTYBJSSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (4R)-4-[(2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]hexanamido]-4-{[(1R)-1-{[(3R)-4-methyl-2-oxo-1-phenoxyhexan-3-yl]carbamoyl}ethyl]carbamoyl}butanoate
• IUPAC传统名: benzyl (4R)-4-[(2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]hexanamido]-4-{[(1R)-1-{[(3R)-4-methyl-2-oxo-1-phenoxyhexan-3-yl]carbamoyl}ethyl]carbamoyl}butanoate

登记号

• PubChem SID: 164238684
• PubChem CID: 16395530

理论计算性质

• Acid pKa: 11.682499
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 6.8258934
• LogD (pH = 7.4): 6.8258734
• Log P: 6.8258934
• 摩尔折射率: 264.4306 cm^3
• 极化性: 104.18544 Å^3
• 极化表面积: 245.66 Å^2
• 可自由旋转的化学键: 33
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds