3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid

C31H35F3N2O5S — CID 118072001

About 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid

3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid (PubChem CID 118072001) has the molecular formula C31H35F3N2O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 118072001
• Molecular Formula: C31H35F3N2O5S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.22
• IUPAC Name: 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid
• SMILES: CS(=O)Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)CNCCC(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C31H35F3N2O5S/c1-42(40)19-28-25(17-27(41-28)21-7-11-23(12-8-21)31(32,33)34)30(22-5-3-2-4-6-22)36-24-13-9-20(10-14-24)26(37)18-35-16-15-29(38)39/h7-14,17,22,30,35-36H,2-6,15-16,18-19H2,1H3,(H,38,39)
• InChIKey: NDPZKXPWGHRABP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid (CID 118072001) is 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid is CS(=O)Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)CNCCC(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid?

The InChIKey is NDPZKXPWGHRABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O5S/c1-42(40)19-28-25(17-27(41-28)21-7-11-23(12-8-21)31(32,33)34)30(22-5-3-2-4-6-22)36-24-13-9-20(10-14-24)26(37)18-35-16-15-29(38)39/h7-14,17,22,30,35-36H,2-6,15-16,18-19H2,1H3,(H,38,39).

What are the key properties of 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid?

3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 604.69 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[cyclohexyl-[2-(methylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methyl]amino]phenyl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 118072001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).