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

C39H42F3N3O4S — CID 86693893

IUPACbenzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C39H42F3N3O4S/c1-39(2,3)35(34-33(19-25-11-6-4-7-12-25)50-36(43-34)29-20-28(40)16-17-30(29)41)45(37(46)32-15-10-18-48-32)22-27-21-44(23-31(27)42)38(47)49-24-26-13-8-5-9-14-26/h4-9,11-14,16-17,20,27,31-32,35H,10,15,18-19,21-24H2,1-3H3/t27-,31-,32-,35-/m0/s1
InChIKeyGCJWTONCPJSNGR-CRIACTDMSA-N
MW705.84 g/mol
LogP8.38
Rot. Bonds10

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

benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 86693893) has the molecular formula C39H42F3N3O4S and a molecular weight of 705.84 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID86693893
Molecular FormulaC39H42F3N3O4S
Molecular Weight705.84 g/mol
Exact Mass705.28
IUPAC Namebenzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C39H42F3N3O4S/c1-39(2,3)35(34-33(19-25-11-6-4-7-12-25)50-36(43-34)29-20-28(40)16-17-30(29)41)45(37(46)32-15-10-18-48-32)22-27-21-44(23-31(27)42)38(47)49-24-26-13-8-5-9-14-26/h4-9,11-14,16-17,20,27,31-32,35H,10,15,18-19,21-24H2,1-3H3/t27-,31-,32-,35-/m0/s1
InChIKeyGCJWTONCPJSNGR-CRIACTDMSA-N
XLogP8.38
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]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-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 86693893) is benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F)C(=O)[C@@H]1CCCO1.
What is the InChIKey of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is GCJWTONCPJSNGR-CRIACTDMSA-N. The full InChI is InChI=1S/C39H42F3N3O4S/c1-39(2,3)35(34-33(19-25-11-6-4-7-12-25)50-36(43-34)29-20-28(40)16-17-30(29)41)45(37(46)32-15-10-18-48-32)22-27-21-44(23-31(27)42)38(47)49-24-26-13-8-5-9-14-26/h4-9,11-14,16-17,20,27,31-32,35H,10,15,18-19,21-24H2,1-3H3/t27-,31-,32-,35-/m0/s1.
What are the key properties of benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-[(2S)-oxolane-2-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 86693893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).