5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide

C35H35N3O5S — CID 23963941

IUPAC5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(NC(=O)N2C(C(N)=O)C(c3ccc(C(C)(C)C)cc3)C(C(=O)c3cccs3)C2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C35H35N3O5S/c1-20-7-5-8-24(17-20)37-34(41)38-30(22-12-15-25-26(18-22)43-19-42-25)29(32(39)27-9-6-16-44-27)28(31(38)33(36)40)21-10-13-23(14-11-21)35(2,3)4/h5-18,28-31H,19H2,1-4H3,(H2,36,40)(H,37,41)
InChIKeyYHBLVERZQHQWCO-UHFFFAOYSA-N
MW609.75 g/mol
LogP6.81
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide

5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 23963941) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
PubChem CID23963941
Molecular FormulaC35H35N3O5S
Molecular Weight609.75 g/mol
Exact Mass609.23
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(NC(=O)N2C(C(N)=O)C(c3ccc(C(C)(C)C)cc3)C(C(=O)c3cccs3)C2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C35H35N3O5S/c1-20-7-5-8-24(17-20)37-34(41)38-30(22-12-15-25-26(18-22)43-19-42-25)29(32(39)27-9-6-16-44-27)28(31(38)33(36)40)21-10-13-23(14-11-21)35(2,3)4/h5-18,28-31H,19H2,1-4H3,(H2,36,40)(H,37,41)
InChIKeyYHBLVERZQHQWCO-UHFFFAOYSA-N
XLogP6.81
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 23794881
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571
4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23991589
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)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23959901
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967401
3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23854921
4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile
CID 23798871
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide (CID 23963941) is 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide is Cc1cccc(NC(=O)N2C(C(N)=O)C(c3ccc(C(C)(C)C)cc3)C(C(=O)c3cccs3)C2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is YHBLVERZQHQWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5S/c1-20-7-5-8-24(17-20)37-34(41)38-30(22-12-15-25-26(18-22)43-19-42-25)29(32(39)27-9-6-16-44-27)28(31(38)33(36)40)21-10-13-23(14-11-21)35(2,3)4/h5-18,28-31H,19H2,1-4H3,(H2,36,40)(H,37,41).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide?
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 609.75 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 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-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 23963941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).