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

C30H29ClFN3O6 — CID 172929758

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

2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 172929758) has the molecular formula C30H29ClFN3O6 and a molecular weight of 582.03 g/mol. Its IUPAC name is 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid
• PubChem CID: 172929758
• Molecular Formula: C30H29ClFN3O6
• Molecular Weight: 582.03 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid
• SMILES: COc1ccc(Cl)cc1CC1CC/C(=N\Oc2ccc(F)cc2)CN(C(=O)CCc2ccc(C(=O)O)c(N)c2)C1=O
• InChI: InChI=1S/C30H29ClFN3O6/c1-40-27-12-5-21(31)16-20(27)15-19-4-8-23(34-41-24-9-6-22(32)7-10-24)17-35(29(19)37)28(36)13-3-18-2-11-25(30(38)39)26(33)14-18/h2,5-7,9-12,14,16,19H,3-4,8,13,15,17,33H2,1H3,(H,38,39)/b34-23+
• InChIKey: WLNKXHOTLUNYFL-PPFNPFNJSA-N
• XLogP: 5.14
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.03
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid?

The IUPAC name of 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid (CID 172929758) is 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid.

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

The canonical SMILES for 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid is COc1ccc(Cl)cc1CC1CC/C(=N\Oc2ccc(F)cc2)CN(C(=O)CCc2ccc(C(=O)O)c(N)c2)C1=O.

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

The InChIKey is WLNKXHOTLUNYFL-PPFNPFNJSA-N. The full InChI is InChI=1S/C30H29ClFN3O6/c1-40-27-12-5-21(31)16-20(27)15-19-4-8-23(34-41-24-9-6-22(32)7-10-24)17-35(29(19)37)28(36)13-3-18-2-11-25(30(38)39)26(33)14-18/h2,5-7,9-12,14,16,19H,3-4,8,13,15,17,33H2,1H3,(H,38,39)/b34-23+.

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

2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 582.03 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 172929758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).