3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid

C29H26ClF5N4O6Se — CID 174051016

About 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid

3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid (PubChem CID 174051016) has the molecular formula C29H26ClF5N4O6Se and a molecular weight of 735.95 g/mol. Its IUPAC name is 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid
• PubChem CID: 174051016
• Molecular Formula: C29H26ClF5N4O6Se
• Molecular Weight: 735.95 g/mol
• Exact Mass: 736.06
• IUPAC Name: 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid
• SMILES: CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1ccc2nc(CCC(=O)O)cc([Se]C(F)(F)F)c2c1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C29H26ClF5N4O6Se/c1-28(2,3)45-27(44)38-13-20(25(42)37(4)19-9-7-17(31)23(30)24(19)32)39(26(38)43)15-6-8-18-16(12-15)21(46-29(33,34)35)11-14(36-18)5-10-22(40)41/h6-9,11-12,20H,5,10,13H2,1-4H3,(H,40,41)/t20-/m0/s1
• InChIKey: ZXTMCUQGANNSFK-FQEVSTJZSA-N
• XLogP: 5.24
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid?

The IUPAC name of 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid (CID 174051016) is 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1c1ccc2nc(CCC(=O)O)cc([Se]C(F)(F)F)c2c1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid?

The InChIKey is ZXTMCUQGANNSFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26ClF5N4O6Se/c1-28(2,3)45-27(44)38-13-20(25(42)37(4)19-9-7-17(31)23(30)24(19)32)39(26(38)43)15-6-8-18-16(12-15)21(46-29(33,34)35)11-14(36-18)5-10-22(40)41/h6-9,11-12,20H,5,10,13H2,1-4H3,(H,40,41)/t20-/m0/s1.

What are the key properties of 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid?

3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid has a molecular weight of 735.95 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid is sourced from PubChem (CID 174051016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).