2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid

C32H35ClN2O5 — CID 58732779

About 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid

2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid (PubChem CID 58732779) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid
• PubChem CID: 58732779
• Molecular Formula: C32H35ClN2O5
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid
• SMILES: CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)c2ccc(CCOC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H35ClN2O5/c1-5-34(25-16-14-24(33)15-17-25)30(37)27-20-21(2)35(28-9-7-6-8-26(27)28)29(36)23-12-10-22(11-13-23)18-19-40-32(3,4)31(38)39/h6-17,21,27H,5,18-20H2,1-4H3,(H,38,39)/t21-,27-/m0/s1
• InChIKey: HKSFZCHZSUQWQQ-IDISGSTGSA-N
• XLogP: 6.34
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid (CID 58732779) is 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid is CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)c2ccc(CCOC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1.

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

The InChIKey is HKSFZCHZSUQWQQ-IDISGSTGSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c1-5-34(25-16-14-24(33)15-17-25)30(37)27-20-21(2)35(28-9-7-6-8-26(27)28)29(36)23-12-10-22(11-13-23)18-19-40-32(3,4)31(38)39/h6-17,21,27H,5,18-20H2,1-4H3,(H,38,39)/t21-,27-/m0/s1.

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

2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid has a molecular weight of 563.09 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58732779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).