2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide

C33H36N4O4S — CID 11227054

IUPAC2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide
SMILESCSc1ccc(-c2cc(COc3ccc(C4(N)CCN(C(CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H36N4O4S/c1-21(2)18-30(31(38)36-40)37-17-16-33(34,32(37)39)24-10-12-25(13-11-24)41-20-23-19-29(22-8-14-26(42-3)15-9-22)35-28-7-5-4-6-27(23)28/h4-15,19,21,30,40H,16-18,20,34H2,1-3H3,(H,36,38)
InChIKeyHKKPQHRDYQHIEH-UHFFFAOYSA-N
MW584.74 g/mol
LogP5.51
Rot. Bonds10

About 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide

2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide (PubChem CID 11227054) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide
PubChem CID11227054
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC Name2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide
SMILESCSc1ccc(-c2cc(COc3ccc(C4(N)CCN(C(CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H36N4O4S/c1-21(2)18-30(31(38)36-40)37-17-16-33(34,32(37)39)24-10-12-25(13-11-24)41-20-23-19-29(22-8-14-26(42-3)15-9-22)35-28-7-5-4-6-27(23)28/h4-15,19,21,30,40H,16-18,20,34H2,1-3H3,(H,36,38)
InChIKeyHKKPQHRDYQHIEH-UHFFFAOYSA-N
XLogP5.51
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide?
The IUPAC name of 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide (CID 11227054) is 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide.
What is the SMILES notation for 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide?
The canonical SMILES for 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide is CSc1ccc(-c2cc(COc3ccc(C4(N)CCN(C(CC(C)C)C(=O)NO)C4=O)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide?
The InChIKey is HKKPQHRDYQHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-21(2)18-30(31(38)36-40)37-17-16-33(34,32(37)39)24-10-12-25(13-11-24)41-20-23-19-29(22-8-14-26(42-3)15-9-22)35-28-7-5-4-6-27(23)28/h4-15,19,21,30,40H,16-18,20,34H2,1-3H3,(H,36,38).
What are the key properties of 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide?
2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide has a molecular weight of 584.74 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-[4-[[2-(4-methylsulfanylphenyl)quinolin-4-yl]methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide is sourced from PubChem (CID 11227054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).