tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H31BrN4O3 — CID 129019289

About tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129019289) has the molecular formula C24H31BrN4O3 and a molecular weight of 503.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129019289
• Molecular Formula: C24H31BrN4O3
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.16
• IUPAC Name: tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CC=CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C24H31BrN4O3/c1-23(2,3)19(28-22(31)32-24(4,5)6)21(30)29-13-7-8-18(29)20-26-14-17(27-20)15-9-11-16(25)12-10-15/h7-12,14,18-19H,13H2,1-6H3,(H,26,27)(H,28,31)
• InChIKey: OQRCUCJRQPNXAU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	5.22
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 tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129019289) is tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CC=CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OQRCUCJRQPNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O3/c1-23(2,3)19(28-22(31)32-24(4,5)6)21(30)29-13-7-8-18(29)20-26-14-17(27-20)15-9-11-16(25)12-10-15/h7-12,14,18-19H,13H2,1-6H3,(H,26,27)(H,28,31).

What are the key properties of tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 503.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129019289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).