[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate

C31H38N4O4 — CID 160877202

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate (PubChem CID 160877202) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate
• PubChem CID: 160877202
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate
• SMILES: Cc1ncoc1-c1cccc([C@@H](COC(=O)CC(C)C)N2C(=O)[C@@](CC(C)(C)C)(c3ccccc3)N=C2N)c1
• InChI: InChI=1S/C31H38N4O4/c1-20(2)15-26(36)38-17-25(22-11-10-12-23(16-22)27-21(3)33-19-39-27)35-28(37)31(34-29(35)32,18-30(4,5)6)24-13-8-7-9-14-24/h7-14,16,19-20,25H,15,17-18H2,1-6H3,(H2,32,34)/t25-,31-/m1/s1
• InChIKey: OBFLVEJHDSYNKC-OOWIMERYSA-N
• XLogP: 5.77
• TPSA: 111.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate (CID 160877202) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate is Cc1ncoc1-c1cccc([C@@H](COC(=O)CC(C)C)N2C(=O)[C@@](CC(C)(C)C)(c3ccccc3)N=C2N)c1.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate?

The InChIKey is OBFLVEJHDSYNKC-OOWIMERYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-20(2)15-26(36)38-17-25(22-11-10-12-23(16-22)27-21(3)33-19-39-27)35-28(37)31(34-29(35)32,18-30(4,5)6)24-13-8-7-9-14-24/h7-14,16,19-20,25H,15,17-18H2,1-6H3,(H2,32,34)/t25-,31-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate?

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate has a molecular weight of 530.67 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-[3-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl] 3-methylbutanoate is sourced from PubChem (CID 160877202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).