(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

C36H44F2N4O4 — CID 57398246

IUPAC(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIInChI=1S/C36H44F2N4O4/c1-2-3-11-26-15-17-42(36(26)45)32(14-13-24-9-5-4-6-10-24)35(44)41-31(20-25-18-27(37)21-28(38)19-25)34(43)30-22-29(23-40-30)46-33-12-7-8-16-39-33/h4-10,12,16,18-19,21,26,29-32,34,40,43H,2-3,11,13-15,17,20,22-23H2,1H3,(H,41,44)/t26-,29+,30+,31-,32-,34+/m0/s1
InChIKeyFZIQKNHVTXYMDZ-JCLCBAPDSA-N
MW634.77 g/mol
LogP4.60
Rot. Bonds15

About (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 57398246) has the molecular formula C36H44F2N4O4 and a molecular weight of 634.77 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID57398246
Molecular FormulaC36H44F2N4O4
Molecular Weight634.77 g/mol
Exact Mass634.33
IUPAC Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O
InChIInChI=1S/C36H44F2N4O4/c1-2-3-11-26-15-17-42(36(26)45)32(14-13-24-9-5-4-6-10-24)35(44)41-31(20-25-18-27(37)21-28(38)19-25)34(43)30-22-29(23-40-30)46-33-12-7-8-16-39-33/h4-10,12,16,18-19,21,26,29-32,34,40,43H,2-3,11,13-15,17,20,22-23H2,1H3,(H,41,44)/t26-,29+,30+,31-,32-,34+/m0/s1
InChIKeyFZIQKNHVTXYMDZ-JCLCBAPDSA-N
XLogP4.60
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 57398246) is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccn3)CN2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is FZIQKNHVTXYMDZ-JCLCBAPDSA-N. The full InChI is InChI=1S/C36H44F2N4O4/c1-2-3-11-26-15-17-42(36(26)45)32(14-13-24-9-5-4-6-10-24)35(44)41-31(20-25-18-27(37)21-28(38)19-25)34(43)30-22-29(23-40-30)46-33-12-7-8-16-39-33/h4-10,12,16,18-19,21,26,29-32,34,40,43H,2-3,11,13-15,17,20,22-23H2,1H3,(H,41,44)/t26-,29+,30+,31-,32-,34+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 634.77 g/mol, XLogP of 4.60, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 57398246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).