(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide

C51H57F2N5O5 — CID 69194289

IUPAC(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
SMILESCC[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](Oc3cccnc3)CN2C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C51H57F2N5O5/c1-4-34(2)51(56-35(3)59)24-26-57(50(51)62)45(23-22-36-15-8-5-9-16-36)49(61)55-44(29-37-27-40(52)30-41(53)28-37)48(60)46-31-43(63-42-21-14-25-54-32-42)33-58(46)47(38-17-10-6-11-18-38)39-19-12-7-13-20-39/h5-21,25,27-28,30,32,34,43-48,60H,4,22-24,26,29,31,33H2,1-3H3,(H,55,61)(H,56,59)/t34-,43-,44+,45+,46-,48+,51+/m1/s1
InChIKeyDWGYTMLWVXYUDQ-PYOPOUTISA-N
MW858.04 g/mol
LogP7.21
Rot. Bonds18

About (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide (PubChem CID 69194289) has the molecular formula C51H57F2N5O5 and a molecular weight of 858.04 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
PubChem CID69194289
Molecular FormulaC51H57F2N5O5
Molecular Weight858.04 g/mol
Exact Mass857.43
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
SMILESCC[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](Oc3cccnc3)CN2C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C51H57F2N5O5/c1-4-34(2)51(56-35(3)59)24-26-57(50(51)62)45(23-22-36-15-8-5-9-16-36)49(61)55-44(29-37-27-40(52)30-41(53)28-37)48(60)46-31-43(63-42-21-14-25-54-32-42)33-58(46)47(38-17-10-6-11-18-38)39-19-12-7-13-20-39/h5-21,25,27-28,30,32,34,43-48,60H,4,22-24,26,29,31,33H2,1-3H3,(H,55,61)(H,56,59)/t34-,43-,44+,45+,46-,48+,51+/m1/s1
InChIKeyDWGYTMLWVXYUDQ-PYOPOUTISA-N
XLogP7.21
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.04
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-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-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide (CID 69194289) is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-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](Oc3cccnc3)CN2C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
The InChIKey is DWGYTMLWVXYUDQ-PYOPOUTISA-N. The full InChI is InChI=1S/C51H57F2N5O5/c1-4-34(2)51(56-35(3)59)24-26-57(50(51)62)45(23-22-36-15-8-5-9-16-36)49(61)55-44(29-37-27-40(52)30-41(53)28-37)48(60)46-31-43(63-42-21-14-25-54-32-42)33-58(46)47(38-17-10-6-11-18-38)39-19-12-7-13-20-39/h5-21,25,27-28,30,32,34,43-48,60H,4,22-24,26,29,31,33H2,1-3H3,(H,55,61)(H,56,59)/t34-,43-,44+,45+,46-,48+,51+/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)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide has a molecular weight of 858.04 g/mol, XLogP of 7.21, 18 rotatable bonds, 3 hydrogen bond donors, and 7 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)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 69194289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).