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

C31H41F2N3O4 — CID 57391075

IUPAC(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-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](O)CN2)C1=O
InChIInChI=1S/C31H41F2N3O4/c1-2-3-9-22-12-13-36(31(22)40)28(11-10-20-7-5-4-6-8-20)30(39)35-27(29(38)26-18-25(37)19-34-26)16-21-14-23(32)17-24(33)15-21/h4-8,14-15,17,22,25-29,34,37-38H,2-3,9-13,16,18-19H2,1H3,(H,35,39)/t22-,25-,26+,27-,28-,29+/m0/s1
InChIKeyJZIFFYJEFQCCJY-GHNNSOBRSA-N
MW557.68 g/mol
LogP3.12
Rot. Bonds13

About (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 57391075) has the molecular formula C31H41F2N3O4 and a molecular weight of 557.68 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,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID57391075
Molecular FormulaC31H41F2N3O4
Molecular Weight557.68 g/mol
Exact Mass557.31
IUPAC Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-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](O)CN2)C1=O
InChIInChI=1S/C31H41F2N3O4/c1-2-3-9-22-12-13-36(31(22)40)28(11-10-20-7-5-4-6-8-20)30(39)35-27(29(38)26-18-25(37)19-34-26)16-21-14-23(32)17-24(33)15-21/h4-8,14-15,17,22,25-29,34,37-38H,2-3,9-13,16,18-19H2,1H3,(H,35,39)/t22-,25-,26+,27-,28-,29+/m0/s1
InChIKeyJZIFFYJEFQCCJY-GHNNSOBRSA-N
XLogP3.12
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 57391075) is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-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](O)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,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is JZIFFYJEFQCCJY-GHNNSOBRSA-N. The full InChI is InChI=1S/C31H41F2N3O4/c1-2-3-9-22-12-13-36(31(22)40)28(11-10-20-7-5-4-6-8-20)30(39)35-27(29(38)26-18-25(37)19-34-26)16-21-14-23(32)17-24(33)15-21/h4-8,14-15,17,22,25-29,34,37-38H,2-3,9-13,16,18-19H2,1H3,(H,35,39)/t22-,25-,26+,27-,28-,29+/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,4S)-4-hydroxypyrrolidin-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,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 557.68 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 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,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 57391075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).