(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide

C40H49F3N4O5 — CID 69195470

About (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide (PubChem CID 69195470) has the molecular formula C40H49F3N4O5 and a molecular weight of 722.85 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide
• PubChem CID: 69195470
• Molecular Formula: C40H49F3N4O5
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.37
• IUPAC Name: (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide
• SMILES: CC[C@@H](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](OCc3ccc(F)cc3)CN2)C1=O
• InChI: InChI=1S/C40H49F3N4O5/c1-4-25(2)40(46-26(3)48)16-17-47(39(40)51)36(15-12-27-8-6-5-7-9-27)38(50)45-35(20-29-18-31(42)21-32(43)19-29)37(49)34-22-33(23-44-34)52-24-28-10-13-30(41)14-11-28/h5-11,13-14,18-19,21,25,33-37,44,49H,4,12,15-17,20,22-24H2,1-3H3,(H,45,50)(H,46,48)/t25-,33-,34-,35+,36+,37+,40+/m1/s1
• InChIKey: PYFPQNUDNPPKCN-UMIALLNVSA-N
• XLogP: 4.59
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide (CID 69195470) is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide is CC[C@@H](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](OCc3ccc(F)cc3)CN2)C1=O.

What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide?

The InChIKey is PYFPQNUDNPPKCN-UMIALLNVSA-N. The full InChI is InChI=1S/C40H49F3N4O5/c1-4-25(2)40(46-26(3)48)16-17-47(39(40)51)36(15-12-27-8-6-5-7-9-27)38(50)45-35(20-29-18-31(42)21-32(43)19-29)37(49)34-22-33(23-44-34)52-24-28-10-13-30(41)14-11-28/h5-11,13-14,18-19,21,25,33-37,44,49H,4,12,15-17,20,22-24H2,1-3H3,(H,45,50)(H,46,48)/t25-,33-,34-,35+,36+,37+,40+/m1/s1.

What are the key properties of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide?

(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide has a molecular weight of 722.85 g/mol, XLogP of 4.59, 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-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 69195470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).