5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid

C27H32FN5O8 — CID 58501933

About 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid

5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid (PubChem CID 58501933) has the molecular formula C27H32FN5O8 and a molecular weight of 573.58 g/mol. Its IUPAC name is 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid.

Molecular Properties

• Compound Name: 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid
• PubChem CID: 58501933
• Molecular Formula: C27H32FN5O8
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.22
• IUPAC Name: 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid
• SMILES: COCCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3OCCOC)c2=O)C2CCCCC2)cc1C(=O)O
• InChI: InChI=1S/C27H32FN5O8/c1-38-13-15-40-22-12-11-19(17-20(22)25(34)35)31(18-7-4-3-5-8-18)26(36)33-27(37)32(29-30-33)24-21(28)9-6-10-23(24)41-16-14-39-2/h6,9-12,17-18H,3-5,7-8,13-16H2,1-2H3,(H,34,35)
• InChIKey: OWCIZPBUGUCQGF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 147.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid?

The IUPAC name of 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid (CID 58501933) is 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid.

What is the SMILES notation for 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid?

The canonical SMILES for 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid is COCCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3OCCOC)c2=O)C2CCCCC2)cc1C(=O)O.

What is the InChIKey of 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid?

The InChIKey is OWCIZPBUGUCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O8/c1-38-13-15-40-22-12-11-19(17-20(22)25(34)35)31(18-7-4-3-5-8-18)26(36)33-27(37)32(29-30-33)24-21(28)9-6-10-23(24)41-16-14-39-2/h6,9-12,17-18H,3-5,7-8,13-16H2,1-2H3,(H,34,35).

What are the key properties of 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid?

5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid has a molecular weight of 573.58 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 58501933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).