[(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate

C27H29FN5O7S- — CID 135204374

About [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate

[(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate (PubChem CID 135204374) has the molecular formula C27H29FN5O7S- and a molecular weight of 586.62 g/mol. Its IUPAC name is [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate.

Molecular Properties

• Compound Name: [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate
• PubChem CID: 135204374
• Molecular Formula: C27H29FN5O7S-
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.18
• IUPAC Name: [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate
• SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCN(CS(=O)[O-])C2)C1=O
• InChI: InChI=1S/C27H30FN5O7S/c1-29-25(36)30-20-6-7-22-18(12-20)8-10-27(22)24(35)33(26(37)40-27)15-23(34)32(13-17-2-4-19(28)5-3-17)21-9-11-31(14-21)16-41(38)39/h2-7,12,21H,8-11,13-16H2,1H3,(H,38,39)(H2,29,30,36)/p-1/t21-,27-/m1/s1
• InChIKey: YTXHSWLDBBSHEW-JIPXPUAJSA-M
• XLogP: 1.64
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate?

The IUPAC name of [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate (CID 135204374) is [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate.

What is the SMILES notation for [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate?

The canonical SMILES for [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCN(CS(=O)[O-])C2)C1=O.

What is the InChIKey of [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate?

The InChIKey is YTXHSWLDBBSHEW-JIPXPUAJSA-M. The full InChI is InChI=1S/C27H30FN5O7S/c1-29-25(36)30-20-6-7-22-18(12-20)8-10-27(22)24(35)33(26(37)40-27)15-23(34)32(13-17-2-4-19(28)5-3-17)21-9-11-31(14-21)16-41(38)39/h2-7,12,21H,8-11,13-16H2,1H3,(H,38,39)(H2,29,30,36)/p-1/t21-,27-/m1/s1.

What are the key properties of [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate?

[(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate has a molecular weight of 586.62 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate is sourced from PubChem (CID 135204374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).