N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide

C29H32Cl2N2O2 — CID 133148369

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133148369) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133148369
• Molecular Formula: C29H32Cl2N2O2
• Molecular Weight: 511.49 g/mol
• Exact Mass: 510.18
• IUPAC Name: N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C29H32Cl2N2O2/c1-29(2,3)32-28(35)26(19-21-10-5-4-6-11-21)33(20-22-12-9-14-24(30)18-22)27(34)17-16-23-13-7-8-15-25(23)31/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,32,35)
• InChIKey: NKBQWFHSCFJOOI-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide (CID 133148369) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1Cl.

What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is NKBQWFHSCFJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c1-29(2,3)32-28(35)26(19-21-10-5-4-6-11-21)33(20-22-12-9-14-24(30)18-22)27(34)17-16-23-13-7-8-15-25(23)31/h4-15,18,26H,16-17,19-20H2,1-3H3,(H,32,35).

What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 511.49 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).