4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid

C32H32ClFN2O6 — CID 172988683

About 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid

4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid (PubChem CID 172988683) has the molecular formula C32H32ClFN2O6 and a molecular weight of 595.07 g/mol. Its IUPAC name is 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
• PubChem CID: 172988683
• Molecular Formula: C32H32ClFN2O6
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.19
• IUPAC Name: 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
• SMILES: CC[C@@H](CC(=O)N1C/C(=N/Oc2cccc(F)c2)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H32ClFN2O6/c1-3-20(21-7-9-22(10-8-21)32(39)40)17-30(37)36-19-27(35-42-28-6-4-5-26(34)18-28)13-11-23(31(36)38)15-24-16-25(33)12-14-29(24)41-2/h4-10,12,14,16,18,20,23H,3,11,13,15,17,19H2,1-2H3,(H,39,40)/b35-27+/t20-,23?/m0/s1
• InChIKey: SYLKVYQWNIWYMH-DVIRDROYSA-N
• XLogP: 6.51
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid?

The IUPAC name of 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid (CID 172988683) is 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid.

What is the SMILES notation for 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid?

The canonical SMILES for 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid is CC[C@@H](CC(=O)N1C/C(=N/Oc2cccc(F)c2)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid?

The InChIKey is SYLKVYQWNIWYMH-DVIRDROYSA-N. The full InChI is InChI=1S/C32H32ClFN2O6/c1-3-20(21-7-9-22(10-8-21)32(39)40)17-30(37)36-19-27(35-42-28-6-4-5-26(34)18-28)13-11-23(31(36)38)15-24-16-25(33)12-14-29(24)41-2/h4-10,12,14,16,18,20,23H,3,11,13,15,17,19H2,1-2H3,(H,39,40)/b35-27+/t20-,23?/m0/s1.

What are the key properties of 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid?

4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid has a molecular weight of 595.07 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid is sourced from PubChem (CID 172988683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).