(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid

C25H26ClFN4O5 — CID 158187041

About (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid

(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid (PubChem CID 158187041) has the molecular formula C25H26ClFN4O5 and a molecular weight of 516.96 g/mol. Its IUPAC name is (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
• PubChem CID: 158187041
• Molecular Formula: C25H26ClFN4O5
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.16
• IUPAC Name: (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
• SMILES: CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2cnccc2cn1
• InChI: InChI=1S/C25H26ClFN4O5/c1-31(22(32)9-8-16-4-2-6-20(27)24(16)26)19(5-3-7-23(33)34)15-36-25(35)30-21-12-18-13-28-11-10-17(18)14-29-21/h2,4,6,10-14,19H,3,5,7-9,15H2,1H3,(H,33,34)(H,29,30,35)/t19-/m0/s1
• InChIKey: FZGPQPJYZFGJDN-IBGZPJMESA-N
• XLogP: 4.69
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid?

The IUPAC name of (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid (CID 158187041) is (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid.

What is the SMILES notation for (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid?

The canonical SMILES for (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCC(=O)O)COC(=O)Nc1cc2cnccc2cn1.

What is the InChIKey of (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid?

The InChIKey is FZGPQPJYZFGJDN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClFN4O5/c1-31(22(32)9-8-16-4-2-6-20(27)24(16)26)19(5-3-7-23(33)34)15-36-25(35)30-21-12-18-13-28-11-10-17(18)14-29-21/h2,4,6,10-14,19H,3,5,7-9,15H2,1H3,(H,33,34)(H,29,30,35)/t19-/m0/s1.

What are the key properties of (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid?

(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid has a molecular weight of 516.96 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid is sourced from PubChem (CID 158187041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).