5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid

C32H30BrCl3N2O3 — CID 175016396

About 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid

5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid (PubChem CID 175016396) has the molecular formula C32H30BrCl3N2O3 and a molecular weight of 676.87 g/mol. Its IUPAC name is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid.

Molecular Properties

• Compound Name: 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid
• PubChem CID: 175016396
• Molecular Formula: C32H30BrCl3N2O3
• Molecular Weight: 676.87 g/mol
• Exact Mass: 674.05
• IUPAC Name: 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)N(CC(CCC(=O)O)c1c(Cl)ccc(Cl)c1Cl)C(C)(C)C
• InChI: InChI=1S/C32H30BrCl3N2O3/c1-18-27(22-16-21(33)11-14-25(22)37-30(18)19-8-6-5-7-9-19)31(41)38(32(2,3)4)17-20(10-15-26(39)40)28-23(34)12-13-24(35)29(28)36/h5-9,11-14,16,20H,10,15,17H2,1-4H3,(H,39,40)
• InChIKey: NEEBFNARGMPTMC-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid?

The IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid (CID 175016396) is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid.

What is the SMILES notation for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid?

The canonical SMILES for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)N(CC(CCC(=O)O)c1c(Cl)ccc(Cl)c1Cl)C(C)(C)C.

What is the InChIKey of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid?

The InChIKey is NEEBFNARGMPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrCl3N2O3/c1-18-27(22-16-21(33)11-14-25(22)37-30(18)19-8-6-5-7-9-19)31(41)38(32(2,3)4)17-20(10-15-26(39)40)28-23(34)12-13-24(35)29(28)36/h5-9,11-14,16,20H,10,15,17H2,1-4H3,(H,39,40).

What are the key properties of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid?

5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid has a molecular weight of 676.87 g/mol, XLogP of 9.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)-tert-butylamino]-4-(2,3,6-trichlorophenyl)pentanoic acid is sourced from PubChem (CID 175016396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).