1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide

C29H26N2O4S — CID 23791047

IUPAC1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(N)=O)N(C(=O)c3ccccc3)C2c2ccccc2)o1
InChIInChI=1S/C29H26N2O4S/c1-17-15-16-36-27(17)23-22(26(32)21-14-13-18(2)35-21)24(19-9-5-3-6-10-19)31(25(23)28(30)33)29(34)20-11-7-4-8-12-20/h3-16,22-25H,1-2H3,(H2,30,33)
InChIKeyXCGWGIJFYOPELQ-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.29
Rot. Bonds6

About 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide

1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide (PubChem CID 23791047) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide
PubChem CID23791047
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(N)=O)N(C(=O)c3ccccc3)C2c2ccccc2)o1
InChIInChI=1S/C29H26N2O4S/c1-17-15-16-36-27(17)23-22(26(32)21-14-13-18(2)35-21)24(19-9-5-3-6-10-19)31(25(23)28(30)33)29(34)20-11-7-4-8-12-20/h3-16,22-25H,1-2H3,(H2,30,33)
InChIKeyXCGWGIJFYOPELQ-UHFFFAOYSA-N
XLogP5.29
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide (CID 23791047) is 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide is Cc1ccc(C(=O)C2C(c3sccc3C)C(C(N)=O)N(C(=O)c3ccccc3)C2c2ccccc2)o1.
What is the InChIKey of 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is XCGWGIJFYOPELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-17-15-16-36-27(17)23-22(26(32)21-14-13-18(2)35-21)24(19-9-5-3-6-10-19)31(25(23)28(30)33)29(34)20-11-7-4-8-12-20/h3-16,22-25H,1-2H3,(H2,30,33).
What are the key properties of 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide?
1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23791047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).