[(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid

C32H34FN7O9S — CID 118957312

About [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid

[(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid (PubChem CID 118957312) has the molecular formula C32H34FN7O9S and a molecular weight of 711.73 g/mol. Its IUPAC name is [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid
• PubChem CID: 118957312
• Molecular Formula: C32H34FN7O9S
• Molecular Weight: 711.73 g/mol
• Exact Mass: 711.21
• IUPAC Name: [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid
• SMILES: CN(C)C(=O)Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)[C@H]3CCN(S(=O)(=O)NC(=O)O)C3)C2=O)cn1
• InChI: InChI=1S/C32H34FN7O9S/c1-36(2)27(41)18-37-16-23(14-34-37)21-5-8-26-22(13-21)9-11-32(26)29(43)40(31(46)49-32)19-28(42)39(15-20-3-6-24(33)7-4-20)25-10-12-38(17-25)50(47,48)35-30(44)45/h3-8,13-14,16,25,35H,9-12,15,17-19H2,1-2H3,(H,44,45)/t25-,32+/m0/s1
• InChIKey: FUXFEHRGZMIVDQ-ZOYWYXQUSA-N
• XLogP: 1.51
• TPSA: 191.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.73
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid?

The IUPAC name of [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid (CID 118957312) is [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid.

What is the SMILES notation for [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid?

The canonical SMILES for [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid is CN(C)C(=O)Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)[C@H]3CCN(S(=O)(=O)NC(=O)O)C3)C2=O)cn1.

What is the InChIKey of [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid?

The InChIKey is FUXFEHRGZMIVDQ-ZOYWYXQUSA-N. The full InChI is InChI=1S/C32H34FN7O9S/c1-36(2)27(41)18-37-16-23(14-34-37)21-5-8-26-22(13-21)9-11-32(26)29(43)40(31(46)49-32)19-28(42)39(15-20-3-6-24(33)7-4-20)25-10-12-38(17-25)50(47,48)35-30(44)45/h3-8,13-14,16,25,35H,9-12,15,17-19H2,1-2H3,(H,44,45)/t25-,32+/m0/s1.

What are the key properties of [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid?

[(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid has a molecular weight of 711.73 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[(3R)-6-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamic acid is sourced from PubChem (CID 118957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).