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

C41H49F2N5O5 — CID 11556734

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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](OCc3cccc(C#N)c3)CN2)C1=O
InChIInChI=1S/C41H49F2N5O5/c1-4-26(2)41(47-27(3)49)15-16-48(40(41)52)37(14-13-28-9-6-5-7-10-28)39(51)46-36(20-31-18-32(42)21-33(43)19-31)38(50)35-22-34(24-45-35)53-25-30-12-8-11-29(17-30)23-44/h5-12,17-19,21,26,34-38,45,50H,4,13-16,20,22,24-25H2,1-3H3,(H,46,51)(H,47,49)/t26?,34-,35-,36+,37+,38-,41+/m1/s1
InChIKeyWHJDHEFEUPUHMG-JRNHVIPRSA-N
MW729.87 g/mol
LogP4.33
Rot. Bonds16

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

(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide (PubChem CID 11556734) has the molecular formula C41H49F2N5O5 and a molecular weight of 729.87 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
PubChem CID11556734
Molecular FormulaC41H49F2N5O5
Molecular Weight729.87 g/mol
Exact Mass729.37
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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](OCc3cccc(C#N)c3)CN2)C1=O
InChIInChI=1S/C41H49F2N5O5/c1-4-26(2)41(47-27(3)49)15-16-48(40(41)52)37(14-13-28-9-6-5-7-10-28)39(51)46-36(20-31-18-32(42)21-33(43)19-31)38(50)35-22-34(24-45-35)53-25-30-12-8-11-29(17-30)23-44/h5-12,17-19,21,26,34-38,45,50H,4,13-16,20,22,24-25H2,1-3H3,(H,46,51)(H,47,49)/t26?,34-,35-,36+,37+,38-,41+/m1/s1
InChIKeyWHJDHEFEUPUHMG-JRNHVIPRSA-N
XLogP4.33
TPSA143.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.87
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide (CID 11556734) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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](OCc3cccc(C#N)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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
The InChIKey is WHJDHEFEUPUHMG-JRNHVIPRSA-N. The full InChI is InChI=1S/C41H49F2N5O5/c1-4-26(2)41(47-27(3)49)15-16-48(40(41)52)37(14-13-28-9-6-5-7-10-28)39(51)46-36(20-31-18-32(42)21-33(43)19-31)38(50)35-22-34(24-45-35)53-25-30-12-8-11-29(17-30)23-44/h5-12,17-19,21,26,34-38,45,50H,4,13-16,20,22,24-25H2,1-3H3,(H,46,51)(H,47,49)/t26?,34-,35-,36+,37+,38-,41+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide has a molecular weight of 729.87 g/mol, XLogP of 4.33, 16 rotatable bonds, 4 hydrogen bond donors, and 7 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)-1-[(2R,4R)-4-[(3-cyanophenyl)methoxy]pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 11556734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).