2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

C29H32BrN3O4S — CID 133206325

About 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133206325) has the molecular formula C29H32BrN3O4S and a molecular weight of 598.56 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133206325
• Molecular Formula: C29H32BrN3O4S
• Molecular Weight: 598.56 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H32BrN3O4S/c1-2-3-17-31-29(35)27(18-22-7-5-4-6-8-22)32(19-23-9-13-25(30)14-10-23)28(34)21-38-20-24-11-15-26(16-12-24)33(36)37/h4-16,27H,2-3,17-21H2,1H3,(H,31,35)
• InChIKey: JTFHUJUGHKHUMJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133206325) is 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is JTFHUJUGHKHUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O4S/c1-2-3-17-31-29(35)27(18-22-7-5-4-6-8-22)32(19-23-9-13-25(30)14-10-23)28(34)21-38-20-24-11-15-26(16-12-24)33(36)37/h4-16,27H,2-3,17-21H2,1H3,(H,31,35).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 598.56 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133206325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).