(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

C33H44F2N4O5 — CID 131886482

IUPAC(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
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](O)CN2)C1=O
InChIInChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20-,26-,27+,28-,29-,30+,33-/m0/s1
InChIKeyLAMCTYMUFVYFER-JYFGQWJXSA-N
MW614.73 g/mol
LogP2.23
Rot. Bonds13

About (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

(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 (PubChem CID 131886482) has the molecular formula C33H44F2N4O5 and a molecular weight of 614.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131886482
Molecular FormulaC33H44F2N4O5
Molecular Weight614.73 g/mol
Exact Mass614.33
IUPAC Name(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
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](O)CN2)C1=O
InChIInChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20-,26-,27+,28-,29-,30+,33-/m0/s1
InChIKeyLAMCTYMUFVYFER-JYFGQWJXSA-N
XLogP2.23
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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-[(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
(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
2-(3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl)-4-phenylbutanoic acid
CID 67271285
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
(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
(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[3-(butylamino)propyl]-4-phenylbutanamide
CID 143195539
(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
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
(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 142858609

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](O)CN2)C1=O.
What is the InChIKey of (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?
The InChIKey is LAMCTYMUFVYFER-JYFGQWJXSA-N. The full InChI is InChI=1S/C33H44F2N4O5/c1-4-20(2)33(38-21(3)40)12-13-39(32(33)44)29(11-10-22-8-6-5-7-9-22)31(43)37-28(30(42)27-18-26(41)19-36-27)16-23-14-24(34)17-25(35)15-23/h5-9,14-15,17,20,26-30,36,41-42H,4,10-13,16,18-19H2,1-3H3,(H,37,43)(H,38,40)/t20-,26-,27+,28-,29-,30+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.73 g/mol, XLogP of 2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131886482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).