2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C30H36N6O4 — CID 20710992

About 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 20710992) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-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-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 20710992
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]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)N2CC=CCC2)c2ccccc2)cn1
• InChI: InChI=1S/C30H36N6O4/c1-30(2,31)29(39)33-24(20-40-19-22-12-6-3-7-13-22)27(37)34-25-18-36(21-32-25)26(23-14-8-4-9-15-23)28(38)35-16-10-5-11-17-35/h3-10,12-15,18,21,24,26H,11,16-17,19-20,31H2,1-2H3,(H,33,39)(H,34,37)
• InChIKey: ISLWESKXPQIOKO-UHFFFAOYSA-N
• XLogP: 2.64
• 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	544.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-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-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 20710992) is 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-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-(3,6-dihydro-2H-pyridin-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-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]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)N2CC=CCC2)c2ccccc2)cn1.

What is the InChIKey of 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is ISLWESKXPQIOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-30(2,31)29(39)33-24(20-40-19-22-12-6-3-7-13-22)27(37)34-25-18-36(21-32-25)26(23-14-8-4-9-15-23)28(38)35-16-10-5-11-17-35/h3-10,12-15,18,21,24,26H,11,16-17,19-20,31H2,1-2H3,(H,33,39)(H,34,37).

What are the key properties of 2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 544.66 g/mol, XLogP of 2.64, 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-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 20710992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).