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

C39H48F2N4O5 — CID 69196477

IUPAC2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCC[C@@H](C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](Oc3ccccc3)CN2)C1=O
InChIInChI=1S/C39H48F2N4O5/c1-4-25(2)39(44-26(3)46)17-18-45(38(39)49)35(16-15-27-11-7-5-8-12-27)37(48)43-34(21-28-19-29(40)22-30(41)20-28)36(47)33-23-32(24-42-33)50-31-13-9-6-10-14-31/h5-14,19-20,22,25,32-36,42,47H,4,15-18,21,23-24H2,1-3H3,(H,43,48)(H,44,46)/t25-,32+,33-,34+,35?,36-,39?/m1/s1
InChIKeyPVYCGZPNCKAIJN-SXKQMUGHSA-N
MW690.83 g/mol
LogP4.32
Rot. Bonds15

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

2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 69196477) has the molecular formula C39H48F2N4O5 and a molecular weight of 690.83 g/mol. Its IUPAC name is 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
PubChem CID69196477
Molecular FormulaC39H48F2N4O5
Molecular Weight690.83 g/mol
Exact Mass690.36
IUPAC Name2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
SMILESCC[C@@H](C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](Oc3ccccc3)CN2)C1=O
InChIInChI=1S/C39H48F2N4O5/c1-4-25(2)39(44-26(3)46)17-18-45(38(39)49)35(16-15-27-11-7-5-8-12-27)37(48)43-34(21-28-19-29(40)22-30(41)20-28)36(47)33-23-32(24-42-33)50-31-13-9-6-10-14-31/h5-14,19-20,22,25,32-36,42,47H,4,15-18,21,23-24H2,1-3H3,(H,43,48)(H,44,46)/t25-,32+,33-,34+,35?,36-,39?/m1/s1
InChIKeyPVYCGZPNCKAIJN-SXKQMUGHSA-N
XLogP4.32
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.83
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-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

Related Compounds

(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-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11650532
(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
(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 131886482
(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 67271367
2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 67272295
2-(3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl)-4-phenylbutanoic acid
CID 67271285
(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 67271426
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 67272071
N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride
CID 68815198
(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 154454734
3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide
CID 71173883
ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 68823782

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The IUPAC name of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide (CID 69196477) is 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is CC[C@@H](C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](Oc3ccccc3)CN2)C1=O.
What is the InChIKey of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is PVYCGZPNCKAIJN-SXKQMUGHSA-N. The full InChI is InChI=1S/C39H48F2N4O5/c1-4-25(2)39(44-26(3)46)17-18-45(38(39)49)35(16-15-27-11-7-5-8-12-27)37(48)43-34(21-28-19-29(40)22-30(41)20-28)36(47)33-23-32(24-42-33)50-31-13-9-6-10-14-31/h5-14,19-20,22,25,32-36,42,47H,4,15-18,21,23-24H2,1-3H3,(H,43,48)(H,44,46)/t25-,32+,33-,34+,35?,36-,39?/m1/s1.
What are the key properties of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide?
2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 690.83 g/mol, XLogP of 4.32, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 69196477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).