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

C35H42F3N5O5 — CID 123951906

IUPACtert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CNC1
InChIInChI=1S/C35H42F3N5O5/c1-21(47-22(2)44)33(45)43(18-25-17-42(19-29(25)38)34(46)48-35(3,4)5)31(24-14-39-15-24)32-40-30(27-13-26(36)11-12-28(27)37)20-41(32)16-23-9-7-6-8-10-23/h6-13,20-21,24-25,29,31,39H,14-19H2,1-5H3
InChIKeyXHBILNINMWWCOM-UHFFFAOYSA-N
MW669.75 g/mol
LogP5.12
Rot. Bonds10

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

tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123951906) has the molecular formula C35H42F3N5O5 and a molecular weight of 669.75 g/mol. Its IUPAC name is tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID123951906
Molecular FormulaC35H42F3N5O5
Molecular Weight669.75 g/mol
Exact Mass669.31
IUPAC Nametert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)OC(C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CNC1
InChIInChI=1S/C35H42F3N5O5/c1-21(47-22(2)44)33(45)43(18-25-17-42(19-29(25)38)34(46)48-35(3,4)5)31(24-14-39-15-24)32-40-30(27-13-26(36)11-12-28(27)37)20-41(32)16-23-9-7-6-8-10-23/h6-13,20-21,24-25,29,31,39H,14-19H2,1-5H3
InChIKeyXHBILNINMWWCOM-UHFFFAOYSA-N
XLogP5.12
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90458024
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
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
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
tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90464874
tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90464875
(3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 90457830
tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123429240
tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyloxy]-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123749909
tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 123231908
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
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123451679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 123951906) is tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-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)C1CNC1.
What is the InChIKey of tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is XHBILNINMWWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O5/c1-21(47-22(2)44)33(45)43(18-25-17-42(19-29(25)38)34(46)48-35(3,4)5)31(24-14-39-15-24)32-40-30(27-13-26(36)11-12-28(27)37)20-41(32)16-23-9-7-6-8-10-23/h6-13,20-21,24-25,29,31,39H,14-19H2,1-5H3.
What are the key properties of tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 669.75 g/mol, XLogP of 5.12, 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-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123951906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).