2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C30H35BrN4O6S — CID 133192984

About 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192984) has the molecular formula C30H35BrN4O6S and a molecular weight of 659.60 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133192984
• Molecular Formula: C30H35BrN4O6S
• Molecular Weight: 659.60 g/mol
• Exact Mass: 658.15
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C30H35BrN4O6S/c1-21-14-15-25(35(38)39)18-26(21)34(42(5,40)41)20-28(36)33(19-23-12-9-13-24(31)16-23)27(29(37)32-30(2,3)4)17-22-10-7-6-8-11-22/h6-16,18,27H,17,19-20H2,1-5H3,(H,32,37)
• InChIKey: HDUQBFCIJUKATP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192984) is 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is HDUQBFCIJUKATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O6S/c1-21-14-15-25(35(38)39)18-26(21)34(42(5,40)41)20-28(36)33(19-23-12-9-13-24(31)16-23)27(29(37)32-30(2,3)4)17-22-10-7-6-8-11-22/h6-16,18,27H,17,19-20H2,1-5H3,(H,32,37).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 659.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).