3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid

C29H35ClN2O6 — CID 172944086

About 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid

3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid (PubChem CID 172944086) has the molecular formula C29H35ClN2O6 and a molecular weight of 543.06 g/mol. Its IUPAC name is 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
• PubChem CID: 172944086
• Molecular Formula: C29H35ClN2O6
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
• SMILES: CCCO/N=C1\CCC(Cc2cc(Cl)ccc2OC)C(=O)N(C(=O)C[C@H](CC)c2cccc(C(=O)O)c2)C1
• InChI: InChI=1S/C29H35ClN2O6/c1-4-13-38-31-25-11-9-21(15-23-16-24(30)10-12-26(23)37-3)28(34)32(18-25)27(33)17-19(5-2)20-7-6-8-22(14-20)29(35)36/h6-8,10,12,14,16,19,21H,4-5,9,11,13,15,17-18H2,1-3H3,(H,35,36)/b31-25+/t19-,21?/m0/s1
• InChIKey: DXDKSTFDSRUMMU-XDBHJONDSA-N
• XLogP: 5.72
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid?

The IUPAC name of 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid (CID 172944086) is 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid.

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

The canonical SMILES for 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid is CCCO/N=C1\CCC(Cc2cc(Cl)ccc2OC)C(=O)N(C(=O)C[C@H](CC)c2cccc(C(=O)O)c2)C1.

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

The InChIKey is DXDKSTFDSRUMMU-XDBHJONDSA-N. The full InChI is InChI=1S/C29H35ClN2O6/c1-4-13-38-31-25-11-9-21(15-23-16-24(30)10-12-26(23)37-3)28(34)32(18-25)27(33)17-19(5-2)20-7-6-8-22(14-20)29(35)36/h6-8,10,12,14,16,19,21H,4-5,9,11,13,15,17-18H2,1-3H3,(H,35,36)/b31-25+/t19-,21?/m0/s1.

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

3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid has a molecular weight of 543.06 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid is sourced from PubChem (CID 172944086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).