(E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid

C33H36N2O5S — CID 59162571

About (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 59162571) has the molecular formula C33H36N2O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 59162571
• Molecular Formula: C33H36N2O5S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.23
• IUPAC Name: (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1
• InChI: InChI=1S/C33H36N2O5S/c1-33(2,21-25-10-14-26-6-4-5-7-29(26)20-25)34-22-30(36)23-35(3)41(39,40)31-17-15-28(16-18-31)27-12-8-24(9-13-27)11-19-32(37)38/h4-20,30,34,36H,21-23H2,1-3H3,(H,37,38)/b19-11+/t30-/m1/s1
• InChIKey: DTYMHEGZAPHGLD-YKKSQVCZSA-N
• XLogP: 5.20
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid (CID 59162571) is (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid is CN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1.

What is the InChIKey of (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid?

The InChIKey is DTYMHEGZAPHGLD-YKKSQVCZSA-N. The full InChI is InChI=1S/C33H36N2O5S/c1-33(2,21-25-10-14-26-6-4-5-7-29(26)20-25)34-22-30(36)23-35(3)41(39,40)31-17-15-28(16-18-31)27-12-8-24(9-13-27)11-19-32(37)38/h4-20,30,34,36H,21-23H2,1-3H3,(H,37,38)/b19-11+/t30-/m1/s1.

What are the key properties of (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 572.73 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).