(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid

C28H31BrFN3O3 — CID 162677940

About (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid

(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid (PubChem CID 162677940) has the molecular formula C28H31BrFN3O3 and a molecular weight of 556.48 g/mol. Its IUPAC name is (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
• PubChem CID: 162677940
• Molecular Formula: C28H31BrFN3O3
• Molecular Weight: 556.48 g/mol
• Exact Mass: 555.15
• IUPAC Name: (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
• SMILES: Cc1ccc(F)cc1[C@H](CCC(=O)O)CNC(=O)c1c(C)c(N2CCCCC2)nc2ccc(Br)cc12
• InChI: InChI=1S/C28H31BrFN3O3/c1-17-6-9-21(30)15-22(17)19(7-11-25(34)35)16-31-28(36)26-18(2)27(33-12-4-3-5-13-33)32-24-10-8-20(29)14-23(24)26/h6,8-10,14-15,19H,3-5,7,11-13,16H2,1-2H3,(H,31,36)(H,34,35)/t19-/m1/s1
• InChIKey: XUNOGJCJNXCVON-LJQANCHMSA-N
• XLogP: 6.12
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

The IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid (CID 162677940) is (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid.

What is the SMILES notation for (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

The canonical SMILES for (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid is Cc1ccc(F)cc1[C@H](CCC(=O)O)CNC(=O)c1c(C)c(N2CCCCC2)nc2ccc(Br)cc12.

What is the InChIKey of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

The InChIKey is XUNOGJCJNXCVON-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31BrFN3O3/c1-17-6-9-21(30)15-22(17)19(7-11-25(34)35)16-31-28(36)26-18(2)27(33-12-4-3-5-13-33)32-24-10-8-20(29)14-23(24)26/h6,8-10,14-15,19H,3-5,7,11-13,16H2,1-2H3,(H,31,36)(H,34,35)/t19-/m1/s1.

What are the key properties of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid?

(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid has a molecular weight of 556.48 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid is sourced from PubChem (CID 162677940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).