(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H38ClFN4O7S — CID 125103492

About (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125103492) has the molecular formula C37H38ClFN4O7S and a molecular weight of 737.25 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125103492
• Molecular Formula: C37H38ClFN4O7S
• Molecular Weight: 737.25 g/mol
• Exact Mass: 736.21
• IUPAC Name: (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C37H38ClFN4O7S/c1-25-12-18-31(22-32(25)43(46)47)51(48,49)42(33-21-28(38)15-19-35(33)50-2)24-36(44)41(23-27-13-16-29(39)17-14-27)34(20-26-8-4-3-5-9-26)37(45)40-30-10-6-7-11-30/h3-5,8-9,12-19,21-22,30,34H,6-7,10-11,20,23-24H2,1-2H3,(H,40,45)/t34-/m1/s1
• InChIKey: WTFJMQMXVHPNJU-UUWRZZSWSA-N
• XLogP: 6.60
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.25
LogP ≤ 5	6.60
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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125103492) is (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is WTFJMQMXVHPNJU-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H38ClFN4O7S/c1-25-12-18-31(22-32(25)43(46)47)51(48,49)42(33-21-28(38)15-19-35(33)50-2)24-36(44)41(23-27-13-16-29(39)17-14-27)34(20-26-8-4-3-5-9-26)37(45)40-30-10-6-7-11-30/h3-5,8-9,12-19,21-22,30,34H,6-7,10-11,20,23-24H2,1-2H3,(H,40,45)/t34-/m1/s1.

What are the key properties of (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 737.25 g/mol, XLogP of 6.60, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125103492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).