methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H26BrN3O3 — CID 89087352

About methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89087352) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89087352
• Molecular Formula: C22H26BrN3O3
• Molecular Weight: 460.37 g/mol
• Exact Mass: 459.12
• IUPAC Name: methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CC(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C1
• InChI: InChI=1S/C22H26BrN3O3/c1-12(2)19(26-22(28)29-4)20(27)16-9-13(3)10-17(16)21-24-11-18(25-21)14-5-7-15(23)8-6-14/h5-8,11-12,16-17,19H,3,9-10H2,1-2,4H3,(H,24,25)(H,26,28)/t16?,17-,19+/m1/s1
• InChIKey: ZWHDDMWAPLLQLH-QIONWKSUSA-N
• XLogP: 4.84
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.37
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89087352) is methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1CC(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@H](c2ncc(-c3ccc(Br)cc3)[nH]2)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZWHDDMWAPLLQLH-QIONWKSUSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-12(2)19(26-22(28)29-4)20(27)16-9-13(3)10-17(16)21-24-11-18(25-21)14-5-7-15(23)8-6-14/h5-8,11-12,16-17,19H,3,9-10H2,1-2,4H3,(H,24,25)(H,26,28)/t16?,17-,19+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 460.37 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89087352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).