2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C33H40Cl2N2O2 — CID 133173790

About 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173790) has the molecular formula C33H40Cl2N2O2 and a molecular weight of 567.60 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133173790
• Molecular Formula: C33H40Cl2N2O2
• Molecular Weight: 567.60 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H40Cl2N2O2/c1-23(2)21-36-32(39)30(19-25-9-7-6-8-10-25)37(22-26-14-17-28(34)20-29(26)35)31(38)18-13-24-11-15-27(16-12-24)33(3,4)5/h6-12,14-17,20,23,30H,13,18-19,21-22H2,1-5H3,(H,36,39)
• InChIKey: WPNFQMPKPDBYBP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173790) is 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is WPNFQMPKPDBYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N2O2/c1-23(2)21-36-32(39)30(19-25-9-7-6-8-10-25)37(22-26-14-17-28(34)20-29(26)35)31(38)18-13-24-11-15-27(16-12-24)33(3,4)5/h6-12,14-17,20,23,30H,13,18-19,21-22H2,1-5H3,(H,36,39).

What are the key properties of 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 567.60 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).