2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid

C35H40N2O5S — CID 67058811

About 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid

2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid (PubChem CID 67058811) has the molecular formula C35H40N2O5S and a molecular weight of 600.78 g/mol. Its IUPAC name is 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid
• PubChem CID: 67058811
• Molecular Formula: C35H40N2O5S
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid
• SMILES: CCC(=Cc1cccc(-c2ccccc2S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c1)C(=O)O
• InChI: InChI=1S/C35H40N2O5S/c1-5-27(34(39)40)19-25-11-10-14-30(20-25)32-15-8-9-16-33(32)43(41,42)37(4)24-31(38)23-36-35(2,3)22-26-17-18-28-12-6-7-13-29(28)21-26/h6-21,31,36,38H,5,22-24H2,1-4H3,(H,39,40)/t31-/m1/s1
• InChIKey: MFNVWYLFZVINSA-WJOKGBTCSA-N
• XLogP: 5.98
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	5.98
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 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid?

The IUPAC name of 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid (CID 67058811) is 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid.

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

The canonical SMILES for 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid is CCC(=Cc1cccc(-c2ccccc2S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c1)C(=O)O.

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

The InChIKey is MFNVWYLFZVINSA-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H40N2O5S/c1-5-27(34(39)40)19-25-11-10-14-30(20-25)32-15-8-9-16-33(32)43(41,42)37(4)24-31(38)23-36-35(2,3)22-26-17-18-28-12-6-7-13-29(28)21-26/h6-21,31,36,38H,5,22-24H2,1-4H3,(H,39,40)/t31-/m1/s1.

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

2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid has a molecular weight of 600.78 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 67058811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).