2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C31H40N6O5 — CID 20711024

About 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 20711024) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 20711024
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: COC1CCN(C(=O)C(c2ccccc2)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)c2)CC1
• InChI: InChI=1S/C31H40N6O5/c1-31(2,32)30(40)34-25(20-42-19-22-10-6-4-7-11-22)28(38)35-26-18-37(21-33-26)27(23-12-8-5-9-13-23)29(39)36-16-14-24(41-3)15-17-36/h4-13,18,21,24-25,27H,14-17,19-20,32H2,1-3H3,(H,34,40)(H,35,38)
• InChIKey: VAMAJYPFHBZKJY-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 20711024) is 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

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

The canonical SMILES for 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is COC1CCN(C(=O)C(c2ccccc2)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)c2)CC1.

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

The InChIKey is VAMAJYPFHBZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-31(2,32)30(40)34-25(20-42-19-22-10-6-4-7-11-22)28(38)35-26-18-37(21-33-26)27(23-12-8-5-9-13-23)29(39)36-16-14-24(41-3)15-17-36/h4-13,18,21,24-25,27H,14-17,19-20,32H2,1-3H3,(H,34,40)(H,35,38).

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

2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 576.70 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 20711024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).