5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C31H30ClNO6S — CID 23994877

IUPAC5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc3c(c2)OCO3)N1C(=O)C1CCCCC1
InChIInChI=1S/C31H30ClNO6S/c1-31(30(36)37)26(18-9-12-21(32)13-10-18)25(28(34)24-8-5-15-40-24)27(20-11-14-22-23(16-20)39-17-38-22)33(31)29(35)19-6-3-2-4-7-19/h5,8-16,19,25-27H,2-4,6-7,17H2,1H3,(H,36,37)
InChIKeyUGDMBEHOOCXUSS-UHFFFAOYSA-N
MW580.10 g/mol
LogP6.72
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23994877) has the molecular formula C31H30ClNO6S and a molecular weight of 580.10 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23994877
Molecular FormulaC31H30ClNO6S
Molecular Weight580.10 g/mol
Exact Mass579.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc3c(c2)OCO3)N1C(=O)C1CCCCC1
InChIInChI=1S/C31H30ClNO6S/c1-31(30(36)37)26(18-9-12-21(32)13-10-18)25(28(34)24-8-5-15-40-24)27(20-11-14-22-23(16-20)39-17-38-22)33(31)29(35)19-6-3-2-4-7-19/h5,8-16,19,25-27H,2-4,6-7,17H2,1H3,(H,36,37)
InChIKeyUGDMBEHOOCXUSS-UHFFFAOYSA-N
XLogP6.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23994877) is 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc3c(c2)OCO3)N1C(=O)C1CCCCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UGDMBEHOOCXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO6S/c1-31(30(36)37)26(18-9-12-21(32)13-10-18)25(28(34)24-8-5-15-40-24)27(20-11-14-22-23(16-20)39-17-38-22)33(31)29(35)19-6-3-2-4-7-19/h5,8-16,19,25-27H,2-4,6-7,17H2,1H3,(H,36,37).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 580.10 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23994877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).