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

C37H47F3N4O6 — CID 90457431

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

tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 90457431) has the molecular formula C37H47F3N4O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 90457431
• Molecular Formula: C37H47F3N4O6
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.34
• IUPAC Name: tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCO
• InChI: InChI=1S/C37H47F3N4O6/c1-23(49-24(2)46)34(47)44(20-26-19-43(21-30(26)40)35(48)50-36(3,4)5)32(37(6,7)15-16-45)33-41-31(28-17-27(38)13-14-29(28)39)22-42(33)18-25-11-9-8-10-12-25/h8-14,17,22-23,26,30,32,45H,15-16,18-21H2,1-7H3/t23-,26-,30-,32-/m0/s1
• InChIKey: BIMPBVVVWAYAMW-DLPZXUHYSA-N
• XLogP: 6.31
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 90457431) is tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCO.

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

The InChIKey is BIMPBVVVWAYAMW-DLPZXUHYSA-N. The full InChI is InChI=1S/C37H47F3N4O6/c1-23(49-24(2)46)34(47)44(20-26-19-43(21-30(26)40)35(48)50-36(3,4)5)32(37(6,7)15-16-45)33-41-31(28-17-27(38)13-14-29(28)39)22-42(33)18-25-11-9-8-10-12-25/h8-14,17,22-23,26,30,32,45H,15-16,18-21H2,1-7H3/t23-,26-,30-,32-/m0/s1.

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

tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 700.80 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90457431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).