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

C37H47F3N4O7 — CID 90458527

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

tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 90458527) has the molecular formula C37H47F3N4O7 and a molecular weight of 716.80 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 90458527
• Molecular Formula: C37H47F3N4O7
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.34
• IUPAC Name: tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(=O)O[C@@H](C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C(O)CO
• InChI: InChI=1S/C37H47F3N4O7/c1-22(50-23(2)46)34(48)44(18-25-17-43(19-29(25)40)35(49)51-36(3,4)5)32(37(6,7)31(47)21-45)33-41-30(27-15-26(38)13-14-28(27)39)20-42(33)16-24-11-9-8-10-12-24/h8-15,20,22,25,29,31-32,45,47H,16-19,21H2,1-7H3/t22-,25?,29?,31?,32-/m0/s1
• InChIKey: KZSHHPHUSXKZKO-HZYWCGIZSA-N
• XLogP: 5.28
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 90458527) is tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

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

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

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

The InChIKey is KZSHHPHUSXKZKO-HZYWCGIZSA-N. The full InChI is InChI=1S/C37H47F3N4O7/c1-22(50-23(2)46)34(48)44(18-25-17-43(19-29(25)40)35(49)51-36(3,4)5)32(37(6,7)31(47)21-45)33-41-30(27-15-26(38)13-14-28(27)39)20-42(33)16-24-11-9-8-10-12-24/h8-15,20,22,25,29,31-32,45,47H,16-19,21H2,1-7H3/t22-,25?,29?,31?,32-/m0/s1.

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

tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 716.80 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90458527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).