2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide

C32H39BrN2O2 — CID 133206255

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

2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133206255) has the molecular formula C32H39BrN2O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133206255
• Molecular Formula: C32H39BrN2O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C32H39BrN2O2/c1-4-5-20-34-32(37)30(22-26-10-7-6-8-11-26)35(23-27-12-9-13-29(33)21-27)31(36)19-16-25-14-17-28(18-15-25)24(2)3/h6-15,17-18,21,24,30H,4-5,16,19-20,22-23H2,1-3H3,(H,34,37)
• InChIKey: XECOQYISIUUYBI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (CID 133206255) is 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1.

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

The InChIKey is XECOQYISIUUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN2O2/c1-4-5-20-34-32(37)30(22-26-10-7-6-8-11-26)35(23-27-12-9-13-29(33)21-27)31(36)19-16-25-14-17-28(18-15-25)24(2)3/h6-15,17-18,21,24,30H,4-5,16,19-20,22-23H2,1-3H3,(H,34,37).

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

2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 563.58 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133206255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).