methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate

C21H24BrN5O5S — CID 59610174

About methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610174) has the molecular formula C21H24BrN5O5S and a molecular weight of 538.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59610174
• Molecular Formula: C21H24BrN5O5S
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.07
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: [C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCSOOC)NC(=O)OC)C1
• InChI: InChI=1S/C21H24BrN5O5S/c1-23-15-10-18(19-24-11-17(25-19)13-4-6-14(22)7-5-13)27(12-15)20(28)16(26-21(29)30-2)8-9-33-32-31-3/h4-7,11,15-16,18H,8-10,12H2,2-3H3,(H,24,25)(H,26,29)/t15-,16-,18-/m0/s1
• InChIKey: AZBQBRFADLXGBX-BQFCYCMXSA-N
• XLogP: 3.74
• TPSA: 110.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate (CID 59610174) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate is [C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCSOOC)NC(=O)OC)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AZBQBRFADLXGBX-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H24BrN5O5S/c1-23-15-10-18(19-24-11-17(25-19)13-4-6-14(22)7-5-13)27(12-15)20(28)16(26-21(29)30-2)8-9-33-32-31-3/h4-7,11,15-16,18H,8-10,12H2,2-3H3,(H,24,25)(H,26,29)/t15-,16-,18-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 538.42 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-4-methylperoxysulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).