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

C24H28BrN3O4S — CID 133198808

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

2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198808) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
• PubChem CID: 133198808
• Molecular Formula: C24H28BrN3O4S
• Molecular Weight: 534.48 g/mol
• Exact Mass: 533.10
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
• SMILES: CC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H28BrN3O4S/c1-17(24(30)26-21-7-2-3-8-21)27(14-19-5-4-6-20(25)13-19)23(29)16-33-15-18-9-11-22(12-10-18)28(31)32/h4-6,9-13,17,21H,2-3,7-8,14-16H2,1H3,(H,26,30)
• InChIKey: QQJNSAMAHIURNL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	5.07
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-cyclopentylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide (CID 133198808) is 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)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-cyclopentylpropanamide?

The InChIKey is QQJNSAMAHIURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-17(24(30)26-21-7-2-3-8-21)27(14-19-5-4-6-20(25)13-19)23(29)16-33-15-18-9-11-22(12-10-18)28(31)32/h4-6,9-13,17,21H,2-3,7-8,14-16H2,1H3,(H,26,30).

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

2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 534.48 g/mol, XLogP of 5.07, 10 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-cyclopentylpropanamide is sourced from PubChem (CID 133198808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).