N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide

C28H29Cl2N3O4 — CID 133193882

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133193882) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133193882
• Molecular Formula: C28H29Cl2N3O4
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H29Cl2N3O4/c1-28(2,3)31-27(35)25(16-19-10-5-4-6-11-19)32(18-21-22(29)13-9-14-23(21)30)26(34)17-20-12-7-8-15-24(20)33(36)37/h4-15,25H,16-18H2,1-3H3,(H,31,35)
• InChIKey: SXBKTVXHGOICLZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide (CID 133193882) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is SXBKTVXHGOICLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-28(2,3)31-27(35)25(16-19-10-5-4-6-11-19)32(18-21-22(29)13-9-14-23(21)30)26(34)17-20-12-7-8-15-24(20)33(36)37/h4-15,25H,16-18H2,1-3H3,(H,31,35).

What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 542.46 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).