(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C27H28BrClFN3O3 — CID 162677958

About (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 162677958) has the molecular formula C27H28BrClFN3O3 and a molecular weight of 576.89 g/mol. Its IUPAC name is (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
• PubChem CID: 162677958
• Molecular Formula: C27H28BrClFN3O3
• Molecular Weight: 576.89 g/mol
• Exact Mass: 575.10
• IUPAC Name: (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
• SMILES: Cc1c(N2CCC[C@H](F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C27H28BrClFN3O3/c1-16-25(27(36)31-14-17(8-11-24(34)35)20-6-2-3-7-22(20)29)21-13-18(28)9-10-23(21)32-26(16)33-12-4-5-19(30)15-33/h2-3,6-7,9-10,13,17,19H,4-5,8,11-12,14-15H2,1H3,(H,31,36)(H,34,35)/t17-,19-/m0/s1
• InChIKey: XOGGPYPPJFMXLR-HKUYNNGSSA-N
• XLogP: 6.28
• 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	576.89
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?

The IUPAC name of (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 162677958) is (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

What is the SMILES notation for (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?

The canonical SMILES for (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CCC[C@H](F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl.

What is the InChIKey of (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?

The InChIKey is XOGGPYPPJFMXLR-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H28BrClFN3O3/c1-16-25(27(36)31-14-17(8-11-24(34)35)20-6-2-3-7-22(20)29)21-13-18(28)9-10-23(21)32-26(16)33-12-4-5-19(30)15-33/h2-3,6-7,9-10,13,17,19H,4-5,8,11-12,14-15H2,1H3,(H,31,36)(H,34,35)/t17-,19-/m0/s1.

What are the key properties of (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?

(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 576.89 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 162677958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).