N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide

C29H30N2O5 — CID 91808519

IUPACN,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)o1
InChIInChI=1S/C29H30N2O5/c1-17(2)16-23(32)25-26(21-8-6-7-9-22(21)28(34)30(4)5)31(29(35)27(25)33)20-13-11-19(12-14-20)24-15-10-18(3)36-24/h6-15,17,25-26H,16H2,1-5H3
InChIKeySGLPUJBJAFWJHW-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.85
Rot. Bonds7

About N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide

N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide (PubChem CID 91808519) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide
PubChem CID91808519
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC NameN,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)o1
InChIInChI=1S/C29H30N2O5/c1-17(2)16-23(32)25-26(21-8-6-7-9-22(21)28(34)30(4)5)31(29(35)27(25)33)20-13-11-19(12-14-20)24-15-10-18(3)36-24/h6-15,17,25-26H,16H2,1-5H3
InChIKeySGLPUJBJAFWJHW-UHFFFAOYSA-N
XLogP4.85
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
The IUPAC name of N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide (CID 91808519) is N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
The canonical SMILES for N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide is Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)o1.
What is the InChIKey of N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
The InChIKey is SGLPUJBJAFWJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-17(2)16-23(32)25-26(21-8-6-7-9-22(21)28(34)30(4)5)31(29(35)27(25)33)20-13-11-19(12-14-20)24-15-10-18(3)36-24/h6-15,17,25-26H,16H2,1-5H3.
What are the key properties of N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(3-methylbutanoyl)-1-[4-(5-methylfuran-2-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]benzamide is sourced from PubChem (CID 91808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).