benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C39H42F3N3O5S — CID 86693892

IUPACbenzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H42F3N3O5S/c1-24(50-25(2)46)37(47)45(21-28-20-44(22-32(28)42)38(48)49-23-27-14-10-7-11-15-27)35(39(3,4)5)34-33(18-26-12-8-6-9-13-26)51-36(43-34)30-19-29(40)16-17-31(30)41/h6-17,19,24,28,32,35H,18,20-23H2,1-5H3/t24-,28-,32-,35-/m0/s1
InChIKeyUYQXISXKYGCGSP-DHJAZFRCSA-N
MW721.84 g/mol
LogP8.15
Rot. Bonds11

About benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 86693892) has the molecular formula C39H42F3N3O5S and a molecular weight of 721.84 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID86693892
Molecular FormulaC39H42F3N3O5S
Molecular Weight721.84 g/mol
Exact Mass721.28
IUPAC Namebenzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H42F3N3O5S/c1-24(50-25(2)46)37(47)45(21-28-20-44(22-32(28)42)38(48)49-23-27-14-10-7-11-15-27)35(39(3,4)5)34-33(18-26-12-8-6-9-13-26)51-36(43-34)30-19-29(40)16-17-31(30)41/h6-17,19,24,28,32,35H,18,20-23H2,1-5H3/t24-,28-,32-,35-/m0/s1
InChIKeyUYQXISXKYGCGSP-DHJAZFRCSA-N
XLogP8.15
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 86693892) is benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is UYQXISXKYGCGSP-DHJAZFRCSA-N. The full InChI is InChI=1S/C39H42F3N3O5S/c1-24(50-25(2)46)37(47)45(21-28-20-44(22-32(28)42)38(48)49-23-27-14-10-7-11-15-27)35(39(3,4)5)34-33(18-26-12-8-6-9-13-26)51-36(43-34)30-19-29(40)16-17-31(30)41/h6-17,19,24,28,32,35H,18,20-23H2,1-5H3/t24-,28-,32-,35-/m0/s1.
What are the key properties of benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 721.84 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 86693892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).