2-(1-carboxy-N-{4-[(2R)-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]phenyl}formamido)benzoic acid

• ChemBase编号: 3711
• 分子式: C34H35N3O12
• 平均质量: 677.6546
• 单一同位素质量: 677.22207358
• SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(cc1)N(C(=O)C(=O)O)c1ccccc1C(=O)O)NC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)N[C@@H](C(=O)NCCCCOc1cccc(c1C(=O)OC)O)Cc1ccc(cc1)N(c1ccccc1C(=O)O)C(=O)C(=O)O
• InChI: InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m1/s1
• InChIKey: JTJBRKLISQICDU-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-carboxy-N-{4-[(2R)-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]phenyl}formamido)benzoic acid
• IUPAC传统名: compound 6
• 别名: Compound 6; N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester)

登记号

• PubChem SID: 46506877; 160967149
• PubChem CID: 46936885

理论计算性质

JChem

• Acid pKa: 2.3121297
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -0.4334788
• LogD (pH = 7.4): -2.2972705
• Log P: 4.611932
• 摩尔折射率: 172.9413 cm^3
• 极化性: 66.23314 Å^3
• 极化表面积: 218.1 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.07
• LOG S: -5.45
• 溶解度: 2.40e-03 g/l

详细说明

DrugBank - DB04088

Drug information: experimental