2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide

C23H29N3O7 — CID 21350476

IUPAC2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESC=C(C)C(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C23H29N3O7/c1-12(2)18(28)24-13-9-10-15(32-8)14(11-13)25-19(29)16(17(27)22(3,4)5)26-20(30)23(6,7)33-21(26)31/h9-11,16H,1H2,2-8H3,(H,24,28)(H,25,29)
InChIKeySJMYSZXFFWPDRW-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.89
Rot. Bonds7

About 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide

2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 21350476) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID21350476
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESC=C(C)C(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C23H29N3O7/c1-12(2)18(28)24-13-9-10-15(32-8)14(11-13)25-19(29)16(17(27)22(3,4)5)26-20(30)23(6,7)33-21(26)31/h9-11,16H,1H2,2-8H3,(H,24,28)(H,25,29)
InChIKeySJMYSZXFFWPDRW-UHFFFAOYSA-N
XLogP2.89
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide (CID 21350476) is 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide is C=C(C)C(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1.
What is the InChIKey of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is SJMYSZXFFWPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-12(2)18(28)24-13-9-10-15(32-8)14(11-13)25-19(29)16(17(27)22(3,4)5)26-20(30)23(6,7)33-21(26)31/h9-11,16H,1H2,2-8H3,(H,24,28)(H,25,29).
What are the key properties of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 459.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 21350476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).