N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide

C33H31N4O5+ — CID 59991727

About N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide

N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide (PubChem CID 59991727) has the molecular formula C33H31N4O5+ and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide
• PubChem CID: 59991727
• Molecular Formula: C33H31N4O5+
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(C(=O)NC(O)C(=O)NC(C)c5ccccc5)c4)cc3)o2)cc1
• InChI: InChI=1S/C33H30N4O5/c1-22(24-8-4-3-5-9-24)35-31(39)32(40)36-30(38)27-10-6-7-23(19-27)21-37-17-15-26(16-18-37)33-34-20-29(42-33)25-11-13-28(41-2)14-12-25/h3-20,22,32,40H,21H2,1-2H3,(H-,35,36,38,39)/p+1
• InChIKey: CKDXOLVSRSTGKH-UHFFFAOYSA-O
• XLogP: 4.28
• TPSA: 117.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?

The IUPAC name of N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide (CID 59991727) is N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide.

What is the SMILES notation for N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?

The canonical SMILES for N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide is COc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(C(=O)NC(O)C(=O)NC(C)c5ccccc5)c4)cc3)o2)cc1.

What is the InChIKey of N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?

The InChIKey is CKDXOLVSRSTGKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N4O5/c1-22(24-8-4-3-5-9-24)35-31(39)32(40)36-30(38)27-10-6-7-23(19-27)21-37-17-15-26(16-18-37)33-34-20-29(42-33)25-11-13-28(41-2)14-12-25/h3-20,22,32,40H,21H2,1-2H3,(H-,35,36,38,39)/p+1.

What are the key properties of N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?

N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide has a molecular weight of 563.63 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide is sourced from PubChem (CID 59991727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).