(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H39FN4O7S — CID 125076950

About (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125076950) has the molecular formula C36H39FN4O7S and a molecular weight of 690.79 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125076950
• Molecular Formula: C36H39FN4O7S
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.25
• IUPAC Name: (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C36H39FN4O7S/c1-25(2)22-38-36(43)34(20-27-10-6-5-7-11-27)39(23-28-12-8-9-13-32(28)37)35(42)24-40(29-15-17-30(48-4)18-16-29)49(46,47)31-19-14-26(3)33(21-31)41(44)45/h5-19,21,25,34H,20,22-24H2,1-4H3,(H,38,43)/t34-/m1/s1
• InChIKey: DAGFCJHGWFOXSP-UUWRZZSWSA-N
• XLogP: 5.66
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	5.66
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 (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125076950) is (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is DAGFCJHGWFOXSP-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39FN4O7S/c1-25(2)22-38-36(43)34(20-27-10-6-5-7-11-27)39(23-28-12-8-9-13-32(28)37)35(42)24-40(29-15-17-30(48-4)18-16-29)49(46,47)31-19-14-26(3)33(21-31)41(44)45/h5-19,21,25,34H,20,22-24H2,1-4H3,(H,38,43)/t34-/m1/s1.

What are the key properties of (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 690.79 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125076950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).