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

C40H49F3N4O5 — CID 11679286

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-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](OCc3ccc(F)cc3)CN2)C1=O
InChIInChI=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
InChIKeyPYFPQNUDNPPKCN-OGBHQHSVSA-N
MW722.85 g/mol
LogP4.59
Rot. Bonds16

About (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide (PubChem CID 11679286) has the molecular formula C40H49F3N4O5 and a molecular weight of 722.85 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-[(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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide
PubChem CID11679286
Molecular FormulaC40H49F3N4O5
Molecular Weight722.85 g/mol
Exact Mass722.37
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-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](OCc3ccc(F)cc3)CN2)C1=O
InChIInChI=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
InChIKeyPYFPQNUDNPPKCN-OGBHQHSVSA-N
XLogP4.59
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.85
LogP ≤ 54.59
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-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-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-[(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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide (CID 11679286) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-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](OCc3ccc(F)cc3)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-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide?
The InChIKey is PYFPQNUDNPPKCN-OGBHQHSVSA-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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,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-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,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 11679286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).