2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C29H35FN6O4 — CID 20710963

About 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 20710963) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 20710963
• Molecular Formula: C29H35FN6O4
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccc(F)cc2)cn1
• InChI: InChI=1S/C29H35FN6O4/c1-29(2,31)28(39)33-23(18-40-17-20-8-4-3-5-9-20)26(37)34-24-16-36(19-32-24)25(21-10-12-22(30)13-11-21)27(38)35-14-6-7-15-35/h3-5,8-13,16,19,23,25H,6-7,14-15,17-18,31H2,1-2H3,(H,33,39)(H,34,37)
• InChIKey: RSMXZNADEGGGIR-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 20710963) is 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccc(F)cc2)cn1.

What is the InChIKey of 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is RSMXZNADEGGGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-29(2,31)28(39)33-23(18-40-17-20-8-4-3-5-9-20)26(37)34-24-16-36(19-32-24)25(21-10-12-22(30)13-11-21)27(38)35-14-6-7-15-35/h3-5,8-13,16,19,23,25H,6-7,14-15,17-18,31H2,1-2H3,(H,33,39)(H,34,37).

What are the key properties of 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 550.64 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[1-[1-(4-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 20710963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).