benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-[(2R)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanamido]-5-oxopentanamido]propanamido]-3-methylpentanoate

• ChemBase编号: 215312
• 分子式: C47H63N5O11
• 平均质量: 874.03002
• 单一同位素质量: 873.45240786
• SMILES: N(C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCNC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)C)[C@@H](C(=O)OCc1ccccc1)C(CC)C
• Canonical SMILES: CCC([C@H](C(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCNC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C47H63N5O11/c1-7-32(2)40(44(57)61-30-35-21-13-9-14-22-35)52-41(54)33(3)49-42(55)38(26-27-39(53)60-29-34-19-11-8-12-20-34)50-43(56)37(51-46(59)63-47(4,5)6)25-17-18-28-48-45(58)62-31-36-23-15-10-16-24-36/h8-16,19-24,32-33,37-38,40H,7,17-18,25-31H2,1-6H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,54)/t32?,33-,37-,38-,40-/m1/s1
• InChIKey: OAVDCCIEQYWLLB-PGAQLBNOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-[(2R)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanamido]-5-oxopentanamido]propanamido]-3-methylpentanoate
• IUPAC传统名: benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-[(2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]hexanamido]-5-oxopentanamido]propanamido]-3-methylpentanoate

登记号

• PubChem SID: 164271222
• PubChem CID: 16405916

理论计算性质

• Acid pKa: 11.686196
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 6.0541863
• LogD (pH = 7.4): 6.054167
• Log P: 6.054187
• 摩尔折射率: 233.4051 cm^3
• 极化性: 91.931015 Å^3
• 极化表面积: 216.56 Å^2
• 可自由旋转的化学键: 29
• 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