3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C29H31ClN2O4S — CID 23856024

IUPAC3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCNC(=O)N1C(C(=O)O)C(c2ccc(C(C)(C)C)cc2)C(C(=O)c2cccs2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN2O4S/c1-5-31-28(36)32-24(18-10-14-20(30)15-11-18)23(26(33)21-7-6-16-37-21)22(25(32)27(34)35)17-8-12-19(13-9-17)29(2,3)4/h6-16,22-25H,5H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyKEILZKHLPYUOAD-UHFFFAOYSA-N
MW539.10 g/mol
LogP6.52
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23856024) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23856024
Molecular FormulaC29H31ClN2O4S
Molecular Weight539.10 g/mol
Exact Mass538.17
IUPAC Name3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCNC(=O)N1C(C(=O)O)C(c2ccc(C(C)(C)C)cc2)C(C(=O)c2cccs2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClN2O4S/c1-5-31-28(36)32-24(18-10-14-20(30)15-11-18)23(26(33)21-7-6-16-37-21)22(25(32)27(34)35)17-8-12-19(13-9-17)29(2,3)4/h6-16,22-25H,5H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyKEILZKHLPYUOAD-UHFFFAOYSA-N
XLogP6.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23856024) is 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CCNC(=O)N1C(C(=O)O)C(c2ccc(C(C)(C)C)cc2)C(C(=O)c2cccs2)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KEILZKHLPYUOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-5-31-28(36)32-24(18-10-14-20(30)15-11-18)23(26(33)21-7-6-16-37-21)22(25(32)27(34)35)17-8-12-19(13-9-17)29(2,3)4/h6-16,22-25H,5H2,1-4H3,(H,31,36)(H,34,35).
What are the key properties of 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 539.10 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23856024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).