1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C28H25FN2O5S2 — CID 23828949

IUPAC1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C28H25FN2O5S2/c1-15-12-14-38-25(15)22-21(24(32)19-11-6-16(2)36-19)23(20-5-4-13-37-20)31(28(22,3)26(33)34)27(35)30-18-9-7-17(29)8-10-18/h4-14,21-23H,1-3H3,(H,30,35)(H,33,34)
InChIKeyTWAKBIJTJGXSFV-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.87
Rot. Bonds6

About 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23828949) has the molecular formula C28H25FN2O5S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23828949
Molecular FormulaC28H25FN2O5S2
Molecular Weight552.65 g/mol
Exact Mass552.12
IUPAC Name1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C28H25FN2O5S2/c1-15-12-14-38-25(15)22-21(24(32)19-11-6-16(2)36-19)23(20-5-4-13-37-20)31(28(22,3)26(33)34)27(35)30-18-9-7-17(29)8-10-18/h4-14,21-23H,1-3H3,(H,30,35)(H,33,34)
InChIKeyTWAKBIJTJGXSFV-UHFFFAOYSA-N
XLogP6.87
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23828949) is 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3cccs3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1.
What is the InChIKey of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is TWAKBIJTJGXSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S2/c1-15-12-14-38-25(15)22-21(24(32)19-11-6-16(2)36-19)23(20-5-4-13-37-20)31(28(22,3)26(33)34)27(35)30-18-9-7-17(29)8-10-18/h4-14,21-23H,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 552.65 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23828949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).