(2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C23H28BrN3O4S — CID 100725319

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

(2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100725319) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100725319
• Molecular Formula: C23H28BrN3O4S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 521.10
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H28BrN3O4S/c1-16(2)12-25-23(29)17(3)26(13-19-5-4-6-20(24)11-19)22(28)15-32-14-18-7-9-21(10-8-18)27(30)31/h4-11,16-17H,12-15H2,1-3H3,(H,25,29)/t17-/m1/s1
• InChIKey: UPDGTRQWXXEAFU-QGZVFWFLSA-N
• XLogP: 4.78
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.78
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 (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100725319) is (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is UPDGTRQWXXEAFU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-16(2)12-25-23(29)17(3)26(13-19-5-4-6-20(24)11-19)22(28)15-32-14-18-7-9-21(10-8-18)27(30)31/h4-11,16-17H,12-15H2,1-3H3,(H,25,29)/t17-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 522.47 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100725319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).