[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid

C28H34F2N4O4S — CID 175290372

About [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid

[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid (PubChem CID 175290372) has the molecular formula C28H34F2N4O4S and a molecular weight of 560.67 g/mol. Its IUPAC name is [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid
• PubChem CID: 175290372
• Molecular Formula: C28H34F2N4O4S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.23
• IUPAC Name: [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC(CS)CNC(=O)O)C(=O)CO
• InChI: InChI=1S/C28H34F2N4O4S/c1-28(2,3)25(34(24(36)16-35)14-19(17-39)12-31-27(37)38)26-32-23(21-11-20(29)9-10-22(21)30)15-33(26)13-18-7-5-4-6-8-18/h4-11,15,19,25,31,35,39H,12-14,16-17H2,1-3H3,(H,37,38)
• InChIKey: VETGLGOUMZTBAH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid?

The IUPAC name of [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid (CID 175290372) is [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid.

What is the SMILES notation for [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid?

The canonical SMILES for [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC(CS)CNC(=O)O)C(=O)CO.

What is the InChIKey of [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid?

The InChIKey is VETGLGOUMZTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O4S/c1-28(2,3)25(34(24(36)16-35)14-19(17-39)12-31-27(37)38)26-32-23(21-11-20(29)9-10-22(21)30)15-33(26)13-18-7-5-4-6-8-18/h4-11,15,19,25,31,35,39H,12-14,16-17H2,1-3H3,(H,37,38).

What are the key properties of [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid?

[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid has a molecular weight of 560.67 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid is sourced from PubChem (CID 175290372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).