5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

C32H29FN2O4S — CID 23827998

IUPAC5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)C1C(c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C(C)(C(=O)O)C1c1sccc1C
InChIInChI=1S/C32H29FN2O4S/c1-19-9-7-8-12-24(19)28(36)25-26(29-20(2)17-18-40-29)32(3,30(37)38)35(27(25)21-13-15-22(33)16-14-21)31(39)34-23-10-5-4-6-11-23/h4-18,25-27H,1-3H3,(H,34,39)(H,37,38)
InChIKeyKOBUCUJDJIUDIG-UHFFFAOYSA-N
MW556.66 g/mol
LogP7.22
Rot. Bonds6

About 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23827998) has the molecular formula C32H29FN2O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID23827998
Molecular FormulaC32H29FN2O4S
Molecular Weight556.66 g/mol
Exact Mass556.18
IUPAC Name5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)C1C(c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C(C)(C(=O)O)C1c1sccc1C
InChIInChI=1S/C32H29FN2O4S/c1-19-9-7-8-12-24(19)28(36)25-26(29-20(2)17-18-40-29)32(3,30(37)38)35(27(25)21-13-15-22(33)16-14-21)31(39)34-23-10-5-4-6-11-23/h4-18,25-27H,1-3H3,(H,34,39)(H,37,38)
InChIKeyKOBUCUJDJIUDIG-UHFFFAOYSA-N
XLogP7.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 23827998) is 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is Cc1ccccc1C(=O)C1C(c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C(C)(C(=O)O)C1c1sccc1C.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KOBUCUJDJIUDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O4S/c1-19-9-7-8-12-24(19)28(36)25-26(29-20(2)17-18-40-29)32(3,30(37)38)35(27(25)21-13-15-22(33)16-14-21)31(39)34-23-10-5-4-6-11-23/h4-18,25-27H,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).