2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C30H36N4O7S — CID 132749474

About 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 132749474) has the molecular formula C30H36N4O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 132749474
• Molecular Formula: C30H36N4O7S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H36N4O7S/c1-21-12-17-26(18-27(21)34(37)38)42(39,40)33(24-13-15-25(41-6)16-14-24)20-28(35)32(19-23-10-8-7-9-11-23)22(2)29(36)31-30(3,4)5/h7-18,22H,19-20H2,1-6H3,(H,31,36)
• InChIKey: WALPNQHBQGWGNA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The IUPAC name of 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 132749474) is 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The InChIKey is WALPNQHBQGWGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7S/c1-21-12-17-26(18-27(21)34(37)38)42(39,40)33(24-13-15-25(41-6)16-14-24)20-28(35)32(19-23-10-8-7-9-11-23)22(2)29(36)31-30(3,4)5/h7-18,22H,19-20H2,1-6H3,(H,31,36).

What are the key properties of 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 596.71 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132749474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).