2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C36H34F3NO5S — CID 142450980

About 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 142450980) has the molecular formula C36H34F3NO5S and a molecular weight of 649.73 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 142450980
• Molecular Formula: C36H34F3NO5S
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.21
• IUPAC Name: 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(CO)c(C(C)(C)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)Sc1c(C)ccc2ccccc12
• InChI: InChI=1S/C36H34F3NO5S/c1-22-9-10-23-7-5-6-8-29(23)33(22)46-40(20-28-15-16-32(45-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27(21-41)30(17-24)35(2,3)34(42)43/h5-18,41H,19-21H2,1-4H3,(H,42,43)
• InChIKey: UZMMDXWDCHCHAJ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 142450980) is 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(CO)c(C(C)(C)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)Sc1c(C)ccc2ccccc12.

What is the InChIKey of 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is UZMMDXWDCHCHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3NO5S/c1-22-9-10-23-7-5-6-8-29(23)33(22)46-40(20-28-15-16-32(45-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27(21-41)30(17-24)35(2,3)34(42)43/h5-18,41H,19-21H2,1-4H3,(H,42,43).

What are the key properties of 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 649.73 g/mol, XLogP of 9.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 142450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).