ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid

C28H31FN6O9S — CID 135205119

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

ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid (PubChem CID 135205119) has the molecular formula C28H31FN6O9S and a molecular weight of 646.65 g/mol. Its IUPAC name is ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid.

Molecular Properties

• Compound Name: ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid
• PubChem CID: 135205119
• Molecular Formula: C28H31FN6O9S
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.19
• IUPAC Name: ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid
• SMILES: CCN(C(=O)O)S(=O)(=O)N1CC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)O[C@@]3(CCc4cc(NC(=O)NC)ccc43)C2=O)C1
• InChI: InChI=1S/C28H31FN6O9S/c1-3-35(26(39)40)45(42,43)32-14-21(15-32)33(13-17-4-6-19(29)7-5-17)23(36)16-34-24(37)28(44-27(34)41)11-10-18-12-20(8-9-22(18)28)31-25(38)30-2/h4-9,12,21H,3,10-11,13-16H2,1-2H3,(H,39,40)(H2,30,31,38)/t28-/m1/s1
• InChIKey: IPIJSEQGVARJNT-MUUNZHRXSA-N
• XLogP: 1.65
• TPSA: 185.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid (CID 135205119) is ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid.

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

The canonical SMILES for ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid is CCN(C(=O)O)S(=O)(=O)N1CC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)O[C@@]3(CCc4cc(NC(=O)NC)ccc43)C2=O)C1.

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

The InChIKey is IPIJSEQGVARJNT-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31FN6O9S/c1-3-35(26(39)40)45(42,43)32-14-21(15-32)33(13-17-4-6-19(29)7-5-17)23(36)16-34-24(37)28(44-27(34)41)11-10-18-12-20(8-9-22(18)28)31-25(38)30-2/h4-9,12,21H,3,10-11,13-16H2,1-2H3,(H,39,40)(H2,30,31,38)/t28-/m1/s1.

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

ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid has a molecular weight of 646.65 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid is sourced from PubChem (CID 135205119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).