3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C35H40N2O3S — CID 23959901

IUPAC3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(C2C(C(=O)c3cccs3)C(C=Cc3ccccc3)N(C(=O)C3CCCCC3)C2C(N)=O)cc1
InChIInChI=1S/C35H40N2O3S/c1-35(2,3)26-19-17-24(18-20-26)29-30(32(38)28-15-10-22-41-28)27(21-16-23-11-6-4-7-12-23)37(31(29)33(36)39)34(40)25-13-8-5-9-14-25/h4,6-7,10-12,15-22,25,27,29-31H,5,8-9,13-14H2,1-3H3,(H2,36,39)
InChIKeyHEOBHTJHGOLYPV-UHFFFAOYSA-N
MW568.78 g/mol
LogP6.99
Rot. Bonds7

About 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23959901) has the molecular formula C35H40N2O3S and a molecular weight of 568.78 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23959901
Molecular FormulaC35H40N2O3S
Molecular Weight568.78 g/mol
Exact Mass568.28
IUPAC Name3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(C2C(C(=O)c3cccs3)C(C=Cc3ccccc3)N(C(=O)C3CCCCC3)C2C(N)=O)cc1
InChIInChI=1S/C35H40N2O3S/c1-35(2,3)26-19-17-24(18-20-26)29-30(32(38)28-15-10-22-41-28)27(21-16-23-11-6-4-7-12-23)37(31(29)33(36)39)34(40)25-13-8-5-9-14-25/h4,6-7,10-12,15-22,25,27,29-31H,5,8-9,13-14H2,1-3H3,(H2,36,39)
InChIKeyHEOBHTJHGOLYPV-UHFFFAOYSA-N
XLogP6.99
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23848286
3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23848231
4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23851208
[4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 23851440
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23939143
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23963941
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23989660
3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23912282
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 23735593
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23940233
1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23847205
[1-(cyclobutanecarbonyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394397

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23959901) is 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(C2C(C(=O)c3cccs3)C(C=Cc3ccccc3)N(C(=O)C3CCCCC3)C2C(N)=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HEOBHTJHGOLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O3S/c1-35(2,3)26-19-17-24(18-20-26)29-30(32(38)28-15-10-22-41-28)27(21-16-23-11-6-4-7-12-23)37(31(29)33(36)39)34(40)25-13-8-5-9-14-25/h4,6-7,10-12,15-22,25,27,29-31H,5,8-9,13-14H2,1-3H3,(H2,36,39).
What are the key properties of 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 568.78 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23959901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).