[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate

C33H44F2N2O5 — CID 69195311

IUPAC[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate
SMILESCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)OC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1
InChIInChI=1S/C33H44F2N2O5/c1-4-14-41-26-19-28(36-20-26)31(38)30(17-23-15-24(34)18-25(35)16-23)42-33(40)29(11-10-22-8-6-5-7-9-22)37-13-12-27(21(2)3)32(37)39/h5-9,15-16,18,21,26-31,36,38H,4,10-14,17,19-20H2,1-3H3/t26-,27?,28-,29?,30+,31-/m1/s1
InChIKeyLZTKRCVNGLRXAL-YOKBPMHZSA-N
MW586.72 g/mol
LogP4.44
Rot. Bonds14

About [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate

[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate (PubChem CID 69195311) has the molecular formula C33H44F2N2O5 and a molecular weight of 586.72 g/mol. Its IUPAC name is [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate
PubChem CID69195311
Molecular FormulaC33H44F2N2O5
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC Name[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate
SMILESCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)OC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1
InChIInChI=1S/C33H44F2N2O5/c1-4-14-41-26-19-28(36-20-26)31(38)30(17-23-15-24(34)18-25(35)16-23)42-33(40)29(11-10-22-8-6-5-7-9-22)37-13-12-27(21(2)3)32(37)39/h5-9,15-16,18,21,26-31,36,38H,4,10-14,17,19-20H2,1-3H3/t26-,27?,28-,29?,30+,31-/m1/s1
InChIKeyLZTKRCVNGLRXAL-YOKBPMHZSA-N
XLogP4.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate?
The IUPAC name of [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate (CID 69195311) is [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate.
What is the SMILES notation for [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate?
The canonical SMILES for [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate is CCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)OC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1.
What is the InChIKey of [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate?
The InChIKey is LZTKRCVNGLRXAL-YOKBPMHZSA-N. The full InChI is InChI=1S/C33H44F2N2O5/c1-4-14-41-26-19-28(36-20-26)31(38)30(17-23-15-24(34)18-25(35)16-23)42-33(40)29(11-10-22-8-6-5-7-9-22)37-13-12-27(21(2)3)32(37)39/h5-9,15-16,18,21,26-31,36,38H,4,10-14,17,19-20H2,1-3H3/t26-,27?,28-,29?,30+,31-/m1/s1.
What are the key properties of [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate?
[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate has a molecular weight of 586.72 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-(2-oxo-3-propan-2-ylpyrrolidin-1-yl)-4-phenylbutanoate is sourced from PubChem (CID 69195311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).