methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate

C23H22FNO5 — CID 1496325

IUPACmethyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate
SMILESCOC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C23H22FNO5/c1-14(26)20-21(16-9-6-10-18(24)11-16)25(23(29)22(20)28)13-17(12-19(27)30-2)15-7-4-3-5-8-15/h3-11,17,21,28H,12-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyMLACUOPCPKGEAQ-UTKZUKDTSA-N
MW411.43 g/mol
LogP3.46
Rot. Bonds7

About methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate

methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate (PubChem CID 1496325) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate
PubChem CID1496325
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Namemethyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate
SMILESCOC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C23H22FNO5/c1-14(26)20-21(16-9-6-10-18(24)11-16)25(23(29)22(20)28)13-17(12-19(27)30-2)15-7-4-3-5-8-15/h3-11,17,21,28H,12-13H2,1-2H3/t17-,21+/m1/s1
InChIKeyMLACUOPCPKGEAQ-UTKZUKDTSA-N
XLogP3.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate 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 methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate?
The IUPAC name of methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate (CID 1496325) is methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate.
What is the SMILES notation for methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate?
The canonical SMILES for methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate is COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1.
What is the InChIKey of methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate?
The InChIKey is MLACUOPCPKGEAQ-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-14(26)20-21(16-9-6-10-18(24)11-16)25(23(29)22(20)28)13-17(12-19(27)30-2)15-7-4-3-5-8-15/h3-11,17,21,28H,12-13H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate?
methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate has a molecular weight of 411.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate is sourced from PubChem (CID 1496325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).