5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid

C33H36ClFN2O4 — CID 58732786

About 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid

5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid (PubChem CID 58732786) has the molecular formula C33H36ClFN2O4 and a molecular weight of 579.11 g/mol. Its IUPAC name is 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 58732786
• Molecular Formula: C33H36ClFN2O4
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.23
• IUPAC Name: 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid
• SMILES: CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)c2ccc(CCCC(C)(C)C(=O)O)c(F)c2)c2ccccc21)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H36ClFN2O4/c1-5-36(25-16-14-24(34)15-17-25)31(39)27-19-21(2)37(29-11-7-6-10-26(27)29)30(38)23-13-12-22(28(35)20-23)9-8-18-33(3,4)32(40)41/h6-7,10-17,20-21,27H,5,8-9,18-19H2,1-4H3,(H,40,41)/t21-,27-/m0/s1
• InChIKey: QIAPGDFPTRIWPC-IDISGSTGSA-N
• XLogP: 7.49
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid (CID 58732786) is 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid is CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)c2ccc(CCCC(C)(C)C(=O)O)c(F)c2)c2ccccc21)c1ccc(Cl)cc1.

What is the InChIKey of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid?

The InChIKey is QIAPGDFPTRIWPC-IDISGSTGSA-N. The full InChI is InChI=1S/C33H36ClFN2O4/c1-5-36(25-16-14-24(34)15-17-25)31(39)27-19-21(2)37(29-11-7-6-10-26(27)29)30(38)23-13-12-22(28(35)20-23)9-8-18-33(3,4)32(40)41/h6-7,10-17,20-21,27H,5,8-9,18-19H2,1-4H3,(H,40,41)/t21-,27-/m0/s1.

What are the key properties of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid?

5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid has a molecular weight of 579.11 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 58732786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).