N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide

C29H40FN3O6S2 — CID 91590615

About N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide

N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide (PubChem CID 91590615) has the molecular formula C29H40FN3O6S2 and a molecular weight of 609.79 g/mol. Its IUPAC name is N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide
• PubChem CID: 91590615
• Molecular Formula: C29H40FN3O6S2
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.23
• IUPAC Name: N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide
• SMILES: CCCC(=O)N(CCC(=O)NC(CS)CC(C)C)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)cc1F
• InChI: InChI=1S/C29H40FN3O6S2/c1-5-8-28(36)33(14-13-27(35)31-23(18-40)15-19(2)3)17-22-12-11-21(16-25(22)30)24-9-6-7-10-26(24)41(38,39)32-29(37)20(4)34/h6-7,9-12,16,19-20,23,34,40H,5,8,13-15,17-18H2,1-4H3,(H,31,35)(H,32,37)
• InChIKey: HDXZRHTXTRRUHQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide?

The IUPAC name of N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide (CID 91590615) is N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide.

What is the SMILES notation for N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide?

The canonical SMILES for N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide is CCCC(=O)N(CCC(=O)NC(CS)CC(C)C)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)O)cc1F.

What is the InChIKey of N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide?

The InChIKey is HDXZRHTXTRRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O6S2/c1-5-8-28(36)33(14-13-27(35)31-23(18-40)15-19(2)3)17-22-12-11-21(16-25(22)30)24-9-6-7-10-26(24)41(38,39)32-29(37)20(4)34/h6-7,9-12,16,19-20,23,34,40H,5,8,13-15,17-18H2,1-4H3,(H,31,35)(H,32,37).

What are the key properties of N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide?

N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide has a molecular weight of 609.79 g/mol, XLogP of 3.66, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide is sourced from PubChem (CID 91590615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).