(2R,3S)-2-{2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanamido]acetamido}-3-methylpentanoic acid

• ChemBase编号: 215067
• 分子式: C39H45N5O9
• 平均质量: 727.8027
• 单一同位素质量: 727.32172805
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)O)[C@H](CC)C)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)O)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C)C
• InChI: InChI=1S/C39H45N5O9/c1-7-19(2)35(38(49)50)44-34(46)18-41-37(48)30(14-24-17-40-29-11-9-8-10-26(24)29)43-36(47)22(5)42-33(45)13-12-25-21(4)28-15-27-20(3)23(6)52-31(27)16-32(28)53-39(25)51/h8-11,15-17,19,22,30,35,40H,7,12-14,18H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)(H,44,46)(H,49,50)/t19-,22+,30+,35+/m0/s1
• InChIKey: CTWJUESJRRJEJV-PDWOHMJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-{2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanamido]acetamido}-3-methylpentanoic acid
• IUPAC传统名: (2R,3S)-2-{2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanamido]propanamido]acetamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164270977
• PubChem CID: 16405711

理论计算性质

• Acid pKa: 3.868581
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 1.6556187
• LogD (pH = 7.4): 0.062062927
• Log P: 3.2916183
• 摩尔折射率: 194.0849 cm^3
• 极化性: 76.91285 Å^3
• 极化表面积: 208.93 Å^2
• 可自由旋转的化学键: 15
• 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