[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid

C24H22F4N4O8S — CID 118956977

About [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid

[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid (PubChem CID 118956977) has the molecular formula C24H22F4N4O8S and a molecular weight of 602.52 g/mol. Its IUPAC name is [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid.

Molecular Properties

• Compound Name: [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid
• PubChem CID: 118956977
• Molecular Formula: C24H22F4N4O8S
• Molecular Weight: 602.52 g/mol
• Exact Mass: 602.11
• IUPAC Name: [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NS(=O)(=O)O)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C24H22F4N4O8S/c1-13(24(26,27)28)31(11-14-2-4-16(25)5-3-14)19(33)12-32-20(34)23(40-22(32)36)9-8-15-10-17(6-7-18(15)23)29-21(35)30-41(37,38)39/h2-7,10,13H,8-9,11-12H2,1H3,(H2,29,30,35)(H,37,38,39)/t13-,23+/m0/s1
• InChIKey: ADCJSCAVLQISKV-ZAMGYDSWSA-N
• XLogP: 2.85
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid?

The IUPAC name of [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid (CID 118956977) is [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid.

What is the SMILES notation for [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid?

The canonical SMILES for [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NS(=O)(=O)O)ccc32)C1=O)C(F)(F)F.

What is the InChIKey of [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid?

The InChIKey is ADCJSCAVLQISKV-ZAMGYDSWSA-N. The full InChI is InChI=1S/C24H22F4N4O8S/c1-13(24(26,27)28)31(11-14-2-4-16(25)5-3-14)19(33)12-32-20(34)23(40-22(32)36)9-8-15-10-17(6-7-18(15)23)29-21(35)30-41(37,38)39/h2-7,10,13H,8-9,11-12H2,1H3,(H2,29,30,35)(H,37,38,39)/t13-,23+/m0/s1.

What are the key properties of [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid?

[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid has a molecular weight of 602.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid is sourced from PubChem (CID 118956977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).