5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid

C32H36ClN3O4 — CID 58732802

About 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid

5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 58732802) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 58732802
• Molecular Formula: C32H36ClN3O4
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.24
• IUPAC Name: 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid
• SMILES: CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)c2ccc(CCCC(C)(C)C(=O)O)cc2)c2ncccc21)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClN3O4/c1-5-35(25-16-14-24(33)15-17-25)30(38)27-20-21(2)36(28-26(27)9-7-19-34-28)29(37)23-12-10-22(11-13-23)8-6-18-32(3,4)31(39)40/h7,9-17,19,21,27H,5-6,8,18,20H2,1-4H3,(H,39,40)/t21-,27-/m0/s1
• InChIKey: DNBRODRPZUZVPX-IDISGSTGSA-N
• XLogP: 6.74
• TPSA: 90.81 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	562.11
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid (CID 58732802) is 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid is CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)c2ccc(CCCC(C)(C)C(=O)O)cc2)c2ncccc21)c1ccc(Cl)cc1.

What is the InChIKey of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is DNBRODRPZUZVPX-IDISGSTGSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-5-35(25-16-14-24(33)15-17-25)30(38)27-20-21(2)36(28-26(27)9-7-19-34-28)29(37)23-12-10-22(11-13-23)8-6-18-32(3,4)31(39)40/h7,9-17,19,21,27H,5-6,8,18,20H2,1-4H3,(H,39,40)/t21-,27-/m0/s1.

What are the key properties of 5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid?

5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 562.11 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 58732802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).