1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H28N2O5 — CID 77148267

About 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 77148267) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 77148267
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C30H28N2O5/c1-18(20-6-4-3-5-7-20)31-28(34)26(33)25-19(2)32-37-27(25)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(35)36/h3-15,18,26,33H,16-17H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: DKQXKTNUSKVTIH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 77148267) is 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)C(=O)NC(C)c1ccccc1.

What is the InChIKey of 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is DKQXKTNUSKVTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-18(20-6-4-3-5-7-20)31-28(34)26(33)25-19(2)32-37-27(25)23-10-8-21(9-11-23)22-12-14-24(15-13-22)30(16-17-30)29(35)36/h3-15,18,26,33H,16-17H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 77148267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).