N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

C32H40N2O3 — CID 133147666

About N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147666) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133147666
• Molecular Formula: C32H40N2O3
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.30
• IUPAC Name: N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C32H40N2O3/c1-23(2)27-16-18-28(19-17-27)37-22-30(35)34(21-26-14-12-24(3)13-15-26)29(31(36)33-32(4,5)6)20-25-10-8-7-9-11-25/h7-19,23,29H,20-22H2,1-6H3,(H,33,36)
• InChIKey: IFAZXXOTKFSGLQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133147666) is N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)COc2ccc(C(C)C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is IFAZXXOTKFSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-23(2)27-16-18-28(19-17-27)37-22-30(35)34(21-26-14-12-24(3)13-15-26)29(31(36)33-32(4,5)6)20-25-10-8-7-9-11-25/h7-19,23,29H,20-22H2,1-6H3,(H,33,36).

What are the key properties of N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 500.68 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).