5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C31H26N2O6S — CID 23762943

IUPAC5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3cc(C)oc3C)C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C2C(=O)O)cc1
InChIInChI=1S/C31H26N2O6S/c1-17-15-23(18(2)39-17)29(34)26-25(20-10-12-22(38-3)13-11-20)28(31(36)37)33(30(35)24-5-4-14-40-24)27(26)21-8-6-19(16-32)7-9-21/h4-15,25-28H,1-3H3,(H,36,37)
InChIKeyZAIICCJDVKTYNP-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.77
Rot. Bonds7

About 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23762943) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23762943
Molecular FormulaC31H26N2O6S
Molecular Weight554.62 g/mol
Exact Mass554.15
IUPAC Name5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3cc(C)oc3C)C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C2C(=O)O)cc1
InChIInChI=1S/C31H26N2O6S/c1-17-15-23(18(2)39-17)29(34)26-25(20-10-12-22(38-3)13-11-20)28(31(36)37)33(30(35)24-5-4-14-40-24)27(26)21-8-6-19(16-32)7-9-21/h4-15,25-28H,1-3H3,(H,36,37)
InChIKeyZAIICCJDVKTYNP-UHFFFAOYSA-N
XLogP5.77
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23762943) is 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3cc(C)oc3C)C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C2C(=O)O)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZAIICCJDVKTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-17-15-23(18(2)39-17)29(34)26-25(20-10-12-22(38-3)13-11-20)28(31(36)37)33(30(35)24-5-4-14-40-24)27(26)21-8-6-19(16-32)7-9-21/h4-15,25-28H,1-3H3,(H,36,37).
What are the key properties of 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 554.62 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23762943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).