(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

C36H43F2N3O3 — CID 24997367

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]-4-phenylbutanamide
SMILESCCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C36H43F2N3O3/c1-2-3-11-26-16-17-41(36(26)44)33(15-14-24-9-5-4-6-10-24)35(43)40-32(20-25-18-29(37)22-30(38)19-25)34(42)31-21-27-12-7-8-13-28(27)23-39-31/h4-10,12-13,18-19,22,26,31-34,39,42H,2-3,11,14-17,20-21,23H2,1H3,(H,40,43)/t26-,31+,32-,33-,34+/m0/s1
InChIKeyGUUJUIXBOCRPLX-ZKZCUZKLSA-N
MW603.75 g/mol
LogP5.11
Rot. Bonds13

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]-4-phenylbutanamide

(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 (PubChem CID 24997367) has the molecular formula C36H43F2N3O3 and a molecular weight of 603.75 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]-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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID24997367
Molecular FormulaC36H43F2N3O3
Molecular Weight603.75 g/mol
Exact Mass603.33
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]-4-phenylbutanamide
SMILESCCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C36H43F2N3O3/c1-2-3-11-26-16-17-41(36(26)44)33(15-14-24-9-5-4-6-10-24)35(43)40-32(20-25-18-29(37)22-30(38)19-25)34(42)31-21-27-12-7-8-13-28(27)23-39-31/h4-10,12-13,18-19,22,26,31-34,39,42H,2-3,11,14-17,20-21,23H2,1H3,(H,40,43)/t26-,31+,32-,33-,34+/m0/s1
InChIKeyGUUJUIXBOCRPLX-ZKZCUZKLSA-N
XLogP5.11
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 55.11
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]-4-phenylbutanamide with MolForge

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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
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]propanamide
CID 24997666
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
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-3-[(4-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168270728
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-3-[(3-fluorophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 168294973
(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 11495934
N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2R)-3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44340347
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxamide
CID 44586338
N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 44586407

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]-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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide (CID 24997367) 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]-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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-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]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]-4-phenylbutanamide?
The InChIKey is GUUJUIXBOCRPLX-ZKZCUZKLSA-N. The full InChI is InChI=1S/C36H43F2N3O3/c1-2-3-11-26-16-17-41(36(26)44)33(15-14-24-9-5-4-6-10-24)35(43)40-32(20-25-18-29(37)22-30(38)19-25)34(42)31-21-27-12-7-8-13-28(27)23-39-31/h4-10,12-13,18-19,22,26,31-34,39,42H,2-3,11,14-17,20-21,23H2,1H3,(H,40,43)/t26-,31+,32-,33-,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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-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-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 603.75 g/mol, XLogP of 5.11, 13 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]-4-phenylbutanamide is sourced from PubChem (CID 24997367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).