3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C30H24ClN3O6S — CID 23789726

IUPAC3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)Nc1ccccc1
InChIInChI=1S/C30H24ClN3O6S/c1-30(28(36)37)25(18-12-14-20(31)15-13-18)24(27(35)23-11-6-16-41-23)26(19-7-5-10-22(17-19)34(39)40)33(30)29(38)32-21-8-3-2-4-9-21/h2-17,24-26H,1H3,(H,32,38)(H,36,37)
InChIKeyWUWIRVQAXCOSPM-UHFFFAOYSA-N
MW590.06 g/mol
LogP7.02
Rot. Bonds7

About 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23789726) has the molecular formula C30H24ClN3O6S and a molecular weight of 590.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23789726
Molecular FormulaC30H24ClN3O6S
Molecular Weight590.06 g/mol
Exact Mass589.11
IUPAC Name3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)Nc1ccccc1
InChIInChI=1S/C30H24ClN3O6S/c1-30(28(36)37)25(18-12-14-20(31)15-13-18)24(27(35)23-11-6-16-41-23)26(19-7-5-10-22(17-19)34(39)40)33(30)29(38)32-21-8-3-2-4-9-21/h2-17,24-26H,1H3,(H,32,38)(H,36,37)
InChIKeyWUWIRVQAXCOSPM-UHFFFAOYSA-N
XLogP7.02
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23824029
4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 23790096
5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23827998
3-(4-tert-butylphenyl)-2-methyl-5-(3-methylthiophen-2-yl)-1,4-bis(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23933160
(3S,3'S,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40901492
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020
4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23828205
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
(4S,5R,6S)-6-hydroxy-1-methyl-4-(3-nitrophenyl)-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
CID 2055695

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23789726) is 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)Nc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WUWIRVQAXCOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O6S/c1-30(28(36)37)25(18-12-14-20(31)15-13-18)24(27(35)23-11-6-16-41-23)26(19-7-5-10-22(17-19)34(39)40)33(30)29(38)32-21-8-3-2-4-9-21/h2-17,24-26H,1H3,(H,32,38)(H,36,37).
What are the key properties of 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 590.06 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).