(2S)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

• ChemBase编号: 215575
• 分子式: C40H46N6O11
• 平均质量: 786.82684
• 单一同位素质量: 786.32245632
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C40H46N6O11/c1-22(2)15-28(37(50)45-27(39(52)53)9-6-12-43-40(41)42)46-38(51)29(16-23-7-4-3-5-8-23)44-34(48)21-56-25-18-30(47)35-33(19-25)57-20-26(36(35)49)24-10-11-31-32(17-24)55-14-13-54-31/h3-5,7-8,10-11,17-20,22,27-29,47H,6,9,12-16,21H2,1-2H3,(H,44,48)(H,45,50)(H,46,51)(H,52,53)(H4,41,42,43)/t27-,28+,29+/m0/s1
• InChIKey: KRVIIMWSCXORIQ-ZGIBFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid
• IUPAC传统名: (2S)-5-carbamimidamido-2-[(2R)-2-[(2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

登记号

• PubChem SID: 164271485
• PubChem CID: 16406151

理论计算性质

• Acid pKa: 3.686723
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): 1.2574275
• LogD (pH = 7.4): 1.2314799
• Log P: 1.2602775
• 摩尔折射率: 214.8369 cm^3
• 极化性: 79.040115 Å^3
• 极化表面积: 260.72 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-D-isomer
• 分类: Rare Derivatives of Natural Compounds