(2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide

C23H28N2O4 — CID 11112062

IUPAC(2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide
SMILESCc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1
InChIInChI=1S/C23H28N2O4/c1-15-11-16(2)13-18(12-15)14-29-20-7-5-19(6-8-20)23(4)9-10-25(22(23)27)17(3)21(26)24-28/h5-8,11-13,17,28H,9-10,14H2,1-4H3,(H,24,26)/t17-,23+/m1/s1
InChIKeyAHGKFZKBVGBMPT-HXOBKFHXSA-N
MW396.49 g/mol
LogP3.27
Rot. Bonds6

About (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide

(2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide (PubChem CID 11112062) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide
PubChem CID11112062
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide
SMILESCc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1
InChIInChI=1S/C23H28N2O4/c1-15-11-16(2)13-18(12-15)14-29-20-7-5-19(6-8-20)23(4)9-10-25(22(23)27)17(3)21(26)24-28/h5-8,11-13,17,28H,9-10,14H2,1-4H3,(H,24,26)/t17-,23+/m1/s1
InChIKeyAHGKFZKBVGBMPT-HXOBKFHXSA-N
XLogP3.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide?
The IUPAC name of (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide (CID 11112062) is (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide?
The canonical SMILES for (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide is Cc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1.
What is the InChIKey of (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide?
The InChIKey is AHGKFZKBVGBMPT-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-11-16(2)13-18(12-15)14-29-20-7-5-19(6-8-20)23(4)9-10-25(22(23)27)17(3)21(26)24-28/h5-8,11-13,17,28H,9-10,14H2,1-4H3,(H,24,26)/t17-,23+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide?
(2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide has a molecular weight of 396.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-N-hydroxypropanamide is sourced from PubChem (CID 11112062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).