3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide

C31H34N2O5 — CID 91808647

IUPAC3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3CCC(=O)NC(C)C)cc2)o1
InChIInChI=1S/C31H34N2O5/c1-18(2)29(35)27-28(24-9-7-6-8-21(24)13-17-26(34)32-19(3)4)33(31(37)30(27)36)23-14-11-22(12-15-23)25-16-10-20(5)38-25/h6-12,14-16,18-19,27-28H,13,17H2,1-5H3,(H,32,34)
InChIKeyUMPWSBHQMHQMDQ-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.21
Rot. Bonds9

About 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide

3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide (PubChem CID 91808647) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide
PubChem CID91808647
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3CCC(=O)NC(C)C)cc2)o1
InChIInChI=1S/C31H34N2O5/c1-18(2)29(35)27-28(24-9-7-6-8-21(24)13-17-26(34)32-19(3)4)33(31(37)30(27)36)23-14-11-22(12-15-23)25-16-10-20(5)38-25/h6-12,14-16,18-19,27-28H,13,17H2,1-5H3,(H,32,34)
InChIKeyUMPWSBHQMHQMDQ-UHFFFAOYSA-N
XLogP5.21
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
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 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide (CID 91808647) is 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide is Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3ccccc3CCC(=O)NC(C)C)cc2)o1.
What is the InChIKey of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide?
The InChIKey is UMPWSBHQMHQMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-18(2)29(35)27-28(24-9-7-6-8-21(24)13-17-26(34)32-19(3)4)33(31(37)30(27)36)23-14-11-22(12-15-23)25-16-10-20(5)38-25/h6-12,14-16,18-19,27-28H,13,17H2,1-5H3,(H,32,34).
What are the key properties of 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide?
3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide has a molecular weight of 514.62 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[4-(5-methylfuran-2-yl)phenyl]-3-(2-methylpropanoyl)-4,5-dioxopyrrolidin-2-yl]phenyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 91808647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).