1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid

C31H33NO5S — CID 23768157

IUPAC1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)C3CCCCC3)C2C=Cc2ccccc2)o1
InChIInChI=1S/C31H33NO5S/c1-19-17-18-38-29(19)26-25(28(33)24-16-13-20(2)37-24)23(15-14-21-9-5-3-6-10-21)32(27(26)31(35)36)30(34)22-11-7-4-8-12-22/h3,5-6,9-10,13-18,22-23,25-27H,4,7-8,11-12H2,1-2H3,(H,35,36)
InChIKeyBKLSQPIEZFRRCR-UHFFFAOYSA-N
MW531.67 g/mol
LogP6.50
Rot. Bonds7

About 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid

1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid (PubChem CID 23768157) has the molecular formula C31H33NO5S and a molecular weight of 531.67 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid
PubChem CID23768157
Molecular FormulaC31H33NO5S
Molecular Weight531.67 g/mol
Exact Mass531.21
IUPAC Name1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)C3CCCCC3)C2C=Cc2ccccc2)o1
InChIInChI=1S/C31H33NO5S/c1-19-17-18-38-29(19)26-25(28(33)24-16-13-20(2)37-24)23(15-14-21-9-5-3-6-10-21)32(27(26)31(35)36)30(34)22-11-7-4-8-12-22/h3,5-6,9-10,13-18,22-23,25-27H,4,7-8,11-12H2,1-2H3,(H,35,36)
InChIKeyBKLSQPIEZFRRCR-UHFFFAOYSA-N
XLogP6.50
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid (CID 23768157) is 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)C3CCCCC3)C2C=Cc2ccccc2)o1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BKLSQPIEZFRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5S/c1-19-17-18-38-29(19)26-25(28(33)24-16-13-20(2)37-24)23(15-14-21-9-5-3-6-10-21)32(27(26)31(35)36)30(34)22-11-7-4-8-12-22/h3,5-6,9-10,13-18,22-23,25-27H,4,7-8,11-12H2,1-2H3,(H,35,36).
What are the key properties of 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid?
1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 531.67 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-(2-phenylethenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23768157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).