(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

• ChemBase ID: 2074
• Molecular Formular: C29H21Cl2NO4S
• Molecular Mass: 550.45234
• Monoisotopic Mass: 549.05683452
• SMILES: OC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(s1)c1cc2c(o1)cccc2)C(=O)c1ccc(Cl)cc1Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc(s1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m1/s1
• InChIKey: YBULOUKTPCHXAL-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid
• Synonyms: (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid

Database IDs

• PubChem SID: 160965528; 46505150
• PubChem CID: 17753764

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4153924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.425413
• LogD (pH = 7.4): 4.666723
• Log P: 7.542812
• Molar Refractivity: 144.8783 cm^3
• Polarizability: 57.97301 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.5
• LOG S: -5.33
• Solubility (Water): 2.55e-03 g/l

DETAILS

DrugBank - DB02331

Drug information: experimental