(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

C41H49F5N4O5 — CID 11621924

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C(F)(F)F)c3)CN2)C1=O
InChIInChI=1S/C41H49F5N4O5/c1-4-25(2)40(49-26(3)51)15-16-50(39(40)54)36(14-13-27-9-6-5-7-10-27)38(53)48-35(20-29-18-31(42)21-32(43)19-29)37(52)34-22-33(23-47-34)55-24-28-11-8-12-30(17-28)41(44,45)46/h5-12,17-19,21,25,33-37,47,52H,4,13-16,20,22-24H2,1-3H3,(H,48,53)(H,49,51)/t25?,33-,34-,35+,36+,37-,40+/m1/s1
InChIKeyFAJUKEHUTZFPSJ-OGBHQHSVSA-N
MW772.86 g/mol
LogP5.47
Rot. Bonds16

About (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 11621924) has the molecular formula C41H49F5N4O5 and a molecular weight of 772.86 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID11621924
Molecular FormulaC41H49F5N4O5
Molecular Weight772.86 g/mol
Exact Mass772.36
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C(F)(F)F)c3)CN2)C1=O
InChIInChI=1S/C41H49F5N4O5/c1-4-25(2)40(49-26(3)51)15-16-50(39(40)54)36(14-13-27-9-6-5-7-10-27)38(53)48-35(20-29-18-31(42)21-32(43)19-29)37(52)34-22-33(23-47-34)55-24-28-11-8-12-30(17-28)41(44,45)46/h5-12,17-19,21,25,33-37,47,52H,4,13-16,20,22-24H2,1-3H3,(H,48,53)(H,49,51)/t25?,33-,34-,35+,36+,37-,40+/m1/s1
InChIKeyFAJUKEHUTZFPSJ-OGBHQHSVSA-N
XLogP5.47
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-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-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 11621924) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3cccc(C(F)(F)F)c3)CN2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is FAJUKEHUTZFPSJ-OGBHQHSVSA-N. The full InChI is InChI=1S/C41H49F5N4O5/c1-4-25(2)40(49-26(3)51)15-16-50(39(40)54)36(14-13-27-9-6-5-7-10-27)38(53)48-35(20-29-18-31(42)21-32(43)19-29)37(52)34-22-33(23-47-34)55-24-28-11-8-12-30(17-28)41(44,45)46/h5-12,17-19,21,25,33-37,47,52H,4,13-16,20,22-24H2,1-3H3,(H,48,53)(H,49,51)/t25?,33-,34-,35+,36+,37-,40+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 772.86 g/mol, XLogP of 5.47, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 11621924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).