2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid

C31H37N3O9S — CID 127033751

About 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid

2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid (PubChem CID 127033751) has the molecular formula C31H37N3O9S and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
• PubChem CID: 127033751
• Molecular Formula: C31H37N3O9S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
• SMILES: COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C31H37N3O9S/c1-31(2,3)20-17-24(29(41-4)25(18-20)33-44(39,40)19-27(35)36)32-30(38)28(37)23-9-10-26(22-8-6-5-7-21(22)23)43-16-13-34-11-14-42-15-12-34/h5-10,17-18,33H,11-16,19H2,1-4H3,(H,32,38)(H,35,36)
• InChIKey: QEGHYEXTTSCTDR-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid (CID 127033751) is 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid is COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CC(=O)O.

What is the InChIKey of 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid?

The InChIKey is QEGHYEXTTSCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O9S/c1-31(2,3)20-17-24(29(41-4)25(18-20)33-44(39,40)19-27(35)36)32-30(38)28(37)23-9-10-26(22-8-6-5-7-21(22)23)43-16-13-34-11-14-42-15-12-34/h5-10,17-18,33H,11-16,19H2,1-4H3,(H,32,38)(H,35,36).

What are the key properties of 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid?

2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid has a molecular weight of 627.72 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 127033751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).