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

C29H37F2N3O3 — CID 24997666

IUPAC(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide
SMILESCCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C29H37F2N3O3/c1-3-4-7-20-10-11-34(29(20)37)18(2)28(36)33-26(14-19-12-23(30)16-24(31)13-19)27(35)25-15-21-8-5-6-9-22(21)17-32-25/h5-6,8-9,12-13,16,18,20,25-27,32,35H,3-4,7,10-11,14-15,17H2,1-2H3,(H,33,36)/t18-,20-,25+,26-,27+/m0/s1
InChIKeyYBPZORZQECJLAQ-MRWWSNIRSA-N
MW513.63 g/mol
LogP3.49
Rot. Bonds10

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

(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide (PubChem CID 24997666) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide
PubChem CID24997666
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Name(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide
SMILESCCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C29H37F2N3O3/c1-3-4-7-20-10-11-34(29(20)37)18(2)28(36)33-26(14-19-12-23(30)16-24(31)13-19)27(35)25-15-21-8-5-6-9-22(21)17-32-25/h5-6,8-9,12-13,16,18,20,25-27,32,35H,3-4,7,10-11,14-15,17H2,1-2H3,(H,33,36)/t18-,20-,25+,26-,27+/m0/s1
InChIKeyYBPZORZQECJLAQ-MRWWSNIRSA-N
XLogP3.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(3r)-1,2,3,4-Tetrahydroisoquinolin-3-Yl]propan-2-Yl}-4-Phenylbutanamide
CID 24997667
(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide
CID 9865804
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 11203516
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 24997367
1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 25119857
(4S)-1-[(3,5-difluorophenyl)methyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 44450198
1-benzyl-N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 44586455
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 44586456
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-3-ethyl-2-oxo-1-propylimidazolidine-4-carboxamide
CID 44586494
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534

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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide (CID 24997666) is (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide.
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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide is CCCC[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide?
The InChIKey is YBPZORZQECJLAQ-MRWWSNIRSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-3-4-7-20-10-11-34(29(20)37)18(2)28(36)33-26(14-19-12-23(30)16-24(31)13-19)27(35)25-15-21-8-5-6-9-22(21)17-32-25/h5-6,8-9,12-13,16,18,20,25-27,32,35H,3-4,7,10-11,14-15,17H2,1-2H3,(H,33,36)/t18-,20-,25+,26-,27+/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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide?
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide has a molecular weight of 513.63 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide is sourced from PubChem (CID 24997666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).