(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid

C58H72F2N8O11 — CID 164951658

About (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid

(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid (PubChem CID 164951658) has the molecular formula C58H72F2N8O11 and a molecular weight of 1095.25 g/mol. Its IUPAC name is (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid.

Molecular Properties

• Compound Name: (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
• PubChem CID: 164951658
• Molecular Formula: C58H72F2N8O11
• Molecular Weight: 1095.25 g/mol
• Exact Mass: 1094.53
• IUPAC Name: (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
• SMILES: C.C.CC(C)[C@H]1CC[C@@H](c2ccc(F)cc2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C(C)C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O
• InChI: InChI=1S/C28H31FN4O5.C15H15N3O6.C13H18FN.2CH4/c1-16(2)22-10-11-23(17-4-6-19(29)7-5-17)33(22)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-20(8-9-21(18)28)31-26(36)30-3;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-9(2)12-7-8-13(15-12)10-3-5-11(14)6-4-10;;/h4-9,14,16,22-23H,10-13,15H2,1-3H3,(H2,30,31,36);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);3-6,9,12-13,15H,7-8H2,1-2H3;2*1H4/t22-,23+,28-;15-;12-,13+;;/m111../s1
• InChIKey: APQLGOQZPJDJEI-BDOJULLHSA-N
• XLogP: 9.28
• TPSA: 245.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1095.25
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The IUPAC name of (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid (CID 164951658) is (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid.

What is the SMILES notation for (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The canonical SMILES for (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid is C.C.CC(C)[C@H]1CC[C@@H](c2ccc(F)cc2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C(C)C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.

What is the InChIKey of (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The InChIKey is APQLGOQZPJDJEI-BDOJULLHSA-N. The full InChI is InChI=1S/C28H31FN4O5.C15H15N3O6.C13H18FN.2CH4/c1-16(2)22-10-11-23(17-4-6-19(29)7-5-17)33(22)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-20(8-9-21(18)28)31-26(36)30-3;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-9(2)12-7-8-13(15-12)10-3-5-11(14)6-4-10;;/h4-9,14,16,22-23H,10-13,15H2,1-3H3,(H2,30,31,36);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);3-6,9,12-13,15H,7-8H2,1-2H3;2*1H4/t22-,23+,28-;15-;12-,13+;;/m111../s1.

What are the key properties of (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid has a molecular weight of 1095.25 g/mol, XLogP of 9.28, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidine;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid is sourced from PubChem (CID 164951658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).