(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid

C29H26BrFN2O3 — CID 162679927

About (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid

(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid (PubChem CID 162679927) has the molecular formula C29H26BrFN2O3 and a molecular weight of 549.44 g/mol. Its IUPAC name is (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
• PubChem CID: 162679927
• Molecular Formula: C29H26BrFN2O3
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.11
• IUPAC Name: (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
• SMILES: Cc1ccc(F)cc1[C@@H](CCC(=O)O)CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
• InChI: InChI=1S/C29H26BrFN2O3/c1-17-8-11-22(31)15-23(17)20(9-13-26(34)35)16-32-29(36)27-18(2)28(19-6-4-3-5-7-19)33-25-12-10-21(30)14-24(25)27/h3-8,10-12,14-15,20H,9,13,16H2,1-2H3,(H,32,36)(H,34,35)/t20-/m0/s1
• InChIKey: OOWQQWOCQFZEGF-FQEVSTJZSA-N
• XLogP: 6.80
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

The IUPAC name of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid (CID 162679927) is (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid.

What is the SMILES notation for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

The canonical SMILES for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid is Cc1ccc(F)cc1[C@@H](CCC(=O)O)CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12.

What is the InChIKey of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

The InChIKey is OOWQQWOCQFZEGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26BrFN2O3/c1-17-8-11-22(31)15-23(17)20(9-13-26(34)35)16-32-29(36)27-18(2)28(19-6-4-3-5-7-19)33-25-12-10-21(30)14-24(25)27/h3-8,10-12,14-15,20H,9,13,16H2,1-2H3,(H,32,36)(H,34,35)/t20-/m0/s1.

What are the key properties of (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid has a molecular weight of 549.44 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid is sourced from PubChem (CID 162679927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).