(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid

C54H40Cl4F4N4O8 — CID 161123286

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid (PubChem CID 161123286) has the molecular formula C54H40Cl4F4N4O8 and a molecular weight of 1090.74 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
• PubChem CID: 161123286
• Molecular Formula: C54H40Cl4F4N4O8
• Molecular Weight: 1090.74 g/mol
• Exact Mass: 1088.15
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
• SMILES: COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12.COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12
• InChI: InChI=1S/2C27H20Cl2F2N2O4/c2*1-13-8-9-32-25-14(6-7-15(23(13)25)16-11-19(30)20(31)12-22(16)37-2)10-21(27(35)36)33-26(34)24-17(28)4-3-5-18(24)29/h2*3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36)/t2*21-/m00/s1
• InChIKey: ULFOWJNJYUNBNA-WBWGXLNPSA-N
• XLogP: 12.46
• TPSA: 177.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.74
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid (CID 161123286) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12.COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

The InChIKey is ULFOWJNJYUNBNA-WBWGXLNPSA-N. The full InChI is InChI=1S/2C27H20Cl2F2N2O4/c2*1-13-8-9-32-25-14(6-7-15(23(13)25)16-11-19(30)20(31)12-22(16)37-2)10-21(27(35)36)33-26(34)24-17(28)4-3-5-18(24)29/h2*3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36)/t2*21-/m00/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid has a molecular weight of 1090.74 g/mol, XLogP of 12.46, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid is sourced from PubChem (CID 161123286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).