3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C31H31NO4S3 — CID 23933160

IUPAC3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)O)N1C(=O)c1cccs1
InChIInChI=1S/C31H31NO4S3/c1-18-14-17-39-27(18)25-23(26(33)21-8-6-15-37-21)24(19-10-12-20(13-11-19)30(2,3)4)31(5,29(35)36)32(25)28(34)22-9-7-16-38-22/h6-17,23-25H,1-5H3,(H,35,36)
InChIKeyGZDBTMNOPNOTOP-UHFFFAOYSA-N
MW577.79 g/mol
LogP7.80
Rot. Bonds6

About 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23933160) has the molecular formula C31H31NO4S3 and a molecular weight of 577.79 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23933160
Molecular FormulaC31H31NO4S3
Molecular Weight577.79 g/mol
Exact Mass577.14
IUPAC Name3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)O)N1C(=O)c1cccs1
InChIInChI=1S/C31H31NO4S3/c1-18-14-17-39-27(18)25-23(26(33)21-8-6-15-37-21)24(19-10-12-20(13-11-19)30(2,3)4)31(5,29(35)36)32(25)28(34)22-9-7-16-38-22/h6-17,23-25H,1-5H3,(H,35,36)
InChIKeyGZDBTMNOPNOTOP-UHFFFAOYSA-N
XLogP7.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 44432022
(2S,4S,5R)-2-isobutyl-1-(naphthalene-1-carbonyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275437
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
Ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 44532898
(2S,4S,5R)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432015
(2S,4S,5R)-1-benzoyl-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275430
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(2-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275434
(2S,4R,5S)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 16727650
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390075
(2R,3S,5S)-5-methoxycarbonyl-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432011
(2S,4S,5R)-4-methoxycarbonyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432013

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23933160) is 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)O)N1C(=O)c1cccs1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GZDBTMNOPNOTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4S3/c1-18-14-17-39-27(18)25-23(26(33)21-8-6-15-37-21)24(19-10-12-20(13-11-19)30(2,3)4)31(5,29(35)36)32(25)28(34)22-9-7-16-38-22/h6-17,23-25H,1-5H3,(H,35,36).
What are the key properties of 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 577.79 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23933160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).