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

C31H29FN2O5S — CID 23964657

IUPAC1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C2C(C(=O)c3ccc(C)o3)C(c3sccc3C)C(C)(C(=O)O)N2C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C31H29FN2O5S/c1-17-6-5-7-20(16-17)26-24(27(35)23-13-8-19(3)39-23)25(28-18(2)14-15-40-28)31(4,29(36)37)34(26)30(38)33-22-11-9-21(32)10-12-22/h5-16,24-26H,1-4H3,(H,33,38)(H,36,37)
InChIKeyQKLQNWHROMXOEC-UHFFFAOYSA-N
MW560.65 g/mol
LogP7.12
Rot. Bonds6

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

1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23964657) has the molecular formula C31H29FN2O5S and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23964657
Molecular FormulaC31H29FN2O5S
Molecular Weight560.65 g/mol
Exact Mass560.18
IUPAC Name1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C2C(C(=O)c3ccc(C)o3)C(c3sccc3C)C(C)(C(=O)O)N2C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C31H29FN2O5S/c1-17-6-5-7-20(16-17)26-24(27(35)23-13-8-19(3)39-23)25(28-18(2)14-15-40-28)31(4,29(36)37)34(26)30(38)33-22-11-9-21(32)10-12-22/h5-16,24-26H,1-4H3,(H,33,38)(H,36,37)
InChIKeyQKLQNWHROMXOEC-UHFFFAOYSA-N
XLogP7.12
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23964657) is 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1cccc(C2C(C(=O)c3ccc(C)o3)C(c3sccc3C)C(C)(C(=O)O)N2C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is QKLQNWHROMXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O5S/c1-17-6-5-7-20(16-17)26-24(27(35)23-13-8-19(3)39-23)25(28-18(2)14-15-40-28)31(4,29(36)37)34(26)30(38)33-22-11-9-21(32)10-12-22/h5-16,24-26H,1-4H3,(H,33,38)(H,36,37).
What are the key properties of 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 560.65 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-5-(3-methylphenyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23964657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).