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

C36H44F3N5O5 — CID 123669767

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

tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123669767) has the molecular formula C36H44F3N5O5 and a molecular weight of 683.77 g/mol. Its IUPAC name is tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 123669767
• Molecular Formula: C36H44F3N5O5
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.33
• IUPAC Name: tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1(C)CCN1
• InChI: InChI=1S/C36H44F3N5O5/c1-22(48-23(2)45)33(46)44(19-25-18-43(20-29(25)39)34(47)49-35(3,4)5)31(36(6)14-15-40-36)32-41-30(27-16-26(37)12-13-28(27)38)21-42(32)17-24-10-8-7-9-11-24/h7-13,16,21-22,25,29,31,40H,14-15,17-20H2,1-6H3
• InChIKey: JQEBISSAMOKTQW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 123669767) is tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1(C)CCN1.

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

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

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

tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 683.77 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123669767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).