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

C29H32BrN3O4S — CID 133228435

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

2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228435) has the molecular formula C29H32BrN3O4S and a molecular weight of 598.56 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228435
• Molecular Formula: C29H32BrN3O4S
• Molecular Weight: 598.56 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H32BrN3O4S/c1-3-21(2)31-29(35)27(17-22-8-5-4-6-9-22)32(18-24-10-7-11-25(30)16-24)28(34)20-38-19-23-12-14-26(15-13-23)33(36)37/h4-16,21,27H,3,17-20H2,1-2H3,(H,31,35)
• InChIKey: PXARRCGUHFNCTM-UHFFFAOYSA-N
• XLogP: 6.15
• 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	598.56
LogP ≤ 5	6.15
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 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228435) is 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

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

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

2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 598.56 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).