tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C36H44F3N5O5 — CID 144716191

About tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144716191) has the molecular formula C36H44F3N5O5 and a molecular weight of 683.77 g/mol. Its IUPAC name is tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 144716191
• Molecular Formula: C36H44F3N5O5
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.33
• IUPAC Name: tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: [H]/N=C/CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(=O)COC(C)=O
• InChI: InChI=1S/C36H44F3N5O5/c1-23(45)48-22-31(46)44(19-25-18-43(20-29(25)39)34(47)49-35(2,3)4)32(36(5,6)14-15-40)33-41-30(27-16-26(37)12-13-28(27)38)21-42(33)17-24-10-8-7-9-11-24/h7-13,15-16,21,25,29,32,40H,14,17-20,22H2,1-6H3/b40-15+
• InChIKey: DAASGIPUQKQUHN-LRLGICGESA-N
• XLogP: 6.58
• TPSA: 117.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 144716191) is tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is [H]/N=C/CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(=O)COC(C)=O.

What is the InChIKey of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is DAASGIPUQKQUHN-LRLGICGESA-N. The full InChI is InChI=1S/C36H44F3N5O5/c1-23(45)48-22-31(46)44(19-25-18-43(20-29(25)39)34(47)49-35(2,3)4)32(36(5,6)14-15-40)33-41-30(27-16-26(37)12-13-28(27)38)21-42(33)17-24-10-8-7-9-11-24/h7-13,15-16,21,25,29,32,40H,14,17-20,22H2,1-6H3/b40-15+.

What are the key properties of tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 683.77 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2-acetyloxyacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-imino-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144716191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).