N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C29H32FN3O4S — CID 133234183

About N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133234183) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133234183
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H32FN3O4S/c1-3-21(2)31-29(35)27(17-22-7-5-4-6-8-22)32(18-23-9-13-25(30)14-10-23)28(34)20-38-19-24-11-15-26(16-12-24)33(36)37/h4-16,21,27H,3,17-20H2,1-2H3,(H,31,35)
• InChIKey: HNGLURHBWJBVPF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133234183) is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is HNGLURHBWJBVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-3-21(2)31-29(35)27(17-22-7-5-4-6-8-22)32(18-23-9-13-25(30)14-10-23)28(34)20-38-19-24-11-15-26(16-12-24)33(36)37/h4-16,21,27H,3,17-20H2,1-2H3,(H,31,35).

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

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 537.66 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133234183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).