2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C33H42N2O2 — CID 133233459

About 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233459) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133233459
• Molecular Formula: C33H42N2O2
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.32
• IUPAC Name: 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C33H42N2O2/c1-24(2)22-34-33(37)31(21-28-9-7-6-8-10-28)35(23-29-13-11-26(5)12-14-29)32(36)20-17-27-15-18-30(19-16-27)25(3)4/h6-16,18-19,24-25,31H,17,20-23H2,1-5H3,(H,34,37)
• InChIKey: XGYPIJQDFGTILO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233459) is 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CCc2ccc(C(C)C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.

What is the InChIKey of 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is XGYPIJQDFGTILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-24(2)22-34-33(37)31(21-28-9-7-6-8-10-28)35(23-29-13-11-26(5)12-14-29)32(36)20-17-27-15-18-30(19-16-27)25(3)4/h6-16,18-19,24-25,31H,17,20-23H2,1-5H3,(H,34,37).

What are the key properties of 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 498.71 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).