[(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C33H38FN9O6 — CID 118092477

About [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 118092477) has the molecular formula C33H38FN9O6 and a molecular weight of 675.72 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 118092477
• Molecular Formula: C33H38FN9O6
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.29
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(=O)NCc1cn(C[C@@H]2CN(c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)c(F)c3)OO2)nn1
• InChI: InChI=1S/C33H38FN9O6/c1-19(2)30(38-33(46)47)32(45)42-12-4-5-29(42)31-36-15-28(37-31)22-8-6-21(7-9-22)26-11-10-24(13-27(26)34)43-18-25(48-49-43)17-41-16-23(39-40-41)14-35-20(3)44/h6-11,13,15-16,19,25,29-30,38H,4-5,12,14,17-18H2,1-3H3,(H,35,44)(H,36,37)(H,46,47)/t25-,29+,30+/m1/s1
• InChIKey: DWJBXZSFFIUJKG-CPESWEKQSA-N
• XLogP: 3.82
• TPSA: 179.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 118092477) is [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(=O)NCc1cn(C[C@@H]2CN(c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)c(F)c3)OO2)nn1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is DWJBXZSFFIUJKG-CPESWEKQSA-N. The full InChI is InChI=1S/C33H38FN9O6/c1-19(2)30(38-33(46)47)32(45)42-12-4-5-29(42)31-36-15-28(37-31)22-8-6-21(7-9-22)26-11-10-24(13-27(26)34)43-18-25(48-49-43)17-41-16-23(39-40-41)14-35-20(3)44/h6-11,13,15-16,19,25,29-30,38H,4-5,12,14,17-18H2,1-3H3,(H,35,44)(H,36,37)(H,46,47)/t25-,29+,30+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 675.72 g/mol, XLogP of 3.82, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[(5R)-5-[[4-(acetamidomethyl)triazol-1-yl]methyl]dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118092477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).