[1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium

C44H51FIN6O7+ — CID 163462472

About [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium

[1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium (PubChem CID 163462472) has the molecular formula C44H51FIN6O7+ and a molecular weight of 921.83 g/mol. Its IUPAC name is [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium.

Molecular Properties

• Compound Name: [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium
• PubChem CID: 163462472
• Molecular Formula: C44H51FIN6O7+
• Molecular Weight: 921.83 g/mol
• Exact Mass: 921.28
• IUPAC Name: [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium
• SMILES: [H]/N=C(\c1ccc(CNC(=O)CCC(=O)NC[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)O[C@@]3(CCc4cc(NC(C)=O)ccc43)C2=O)cc1)C1([I+]CC)CCCC1
• InChI: InChI=1S/C44H50FIN6O7/c1-4-46-43(20-5-6-21-43)40(47)32-11-7-30(8-12-32)25-49-38(55)18-17-37(54)48-24-28(2)51(26-31-9-13-34(45)14-10-31)39(56)27-52-41(57)44(59-42(52)58)22-19-33-23-35(50-29(3)53)15-16-36(33)44/h7-16,23,28,47H,4-6,17-22,24-27H2,1-3H3,(H2-,48,49,50,53,54,55)/p+1/b47-40+/t28-,44+/m0/s1
• InChIKey: BPTSNADLJVWOTK-RESQUCNOSA-O
• XLogP: 2.32
• TPSA: 178.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	921.83
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium?

The IUPAC name of [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium (CID 163462472) is [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium.

What is the SMILES notation for [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium?

The canonical SMILES for [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium is [H]/N=C(\c1ccc(CNC(=O)CCC(=O)NC[C@H](C)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)O[C@@]3(CCc4cc(NC(C)=O)ccc43)C2=O)cc1)C1([I+]CC)CCCC1.

What is the InChIKey of [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium?

The InChIKey is BPTSNADLJVWOTK-RESQUCNOSA-O. The full InChI is InChI=1S/C44H50FIN6O7/c1-4-46-43(20-5-6-21-43)40(47)32-11-7-30(8-12-32)25-49-38(55)18-17-37(54)48-24-28(2)51(26-31-9-13-34(45)14-10-31)39(56)27-52-41(57)44(59-42(52)58)22-19-33-23-35(50-29(3)53)15-16-36(33)44/h7-16,23,28,47H,4-6,17-22,24-27H2,1-3H3,(H2-,48,49,50,53,54,55)/p+1/b47-40+/t28-,44+/m0/s1.

What are the key properties of [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium?

[1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium has a molecular weight of 921.83 g/mol, XLogP of 2.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[[4-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-4-oxobutanoyl]amino]methyl]benzenecarboximidoyl]cyclopentyl]-ethyliodanium is sourced from PubChem (CID 163462472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).