N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C31H32FN5O4 — CID 162295165

About N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 162295165) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 162295165
• Molecular Formula: C31H32FN5O4
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.24
• IUPAC Name: N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)C[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1
• InChI: InChI=1S/C31H32FN5O4/c1-19(30-33-18-26(34-30)22-11-6-7-12-23(22)32)15-28(38)24(35-31(40)25-16-20(2)41-36-25)17-29(39)37-14-8-13-27(37)21-9-4-3-5-10-21/h3-7,9-12,16,18-19,24,27H,8,13-15,17H2,1-2H3,(H,33,34)(H,35,40)/t19-,24+,27-/m1/s1
• InChIKey: NVZTWYGBQWTRKA-BNAYCWRJSA-N
• XLogP: 5.13
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 162295165) is N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)C[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1.

What is the InChIKey of N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is NVZTWYGBQWTRKA-BNAYCWRJSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-19(30-33-18-26(34-30)22-11-6-7-12-23(22)32)15-28(38)24(35-31(40)25-16-20(2)41-36-25)17-29(39)37-14-8-13-27(37)21-9-4-3-5-10-21/h3-7,9-12,16,18-19,24,27H,8,13-15,17H2,1-2H3,(H,33,34)(H,35,40)/t19-,24+,27-/m1/s1.

What are the key properties of N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).