5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C32H28Cl2N2O5S — CID 23824029

IUPAC5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3ccc(Cl)cc3)N(C(=O)Nc3cccc(C)c3)C2(C)C(=O)O)c1
InChIInChI=1S/C32H28Cl2N2O5S/c1-18-6-4-8-22(16-18)35-31(40)36-28(19-10-12-21(33)13-11-19)26(29(37)24-14-15-25(34)42-24)27(32(36,2)30(38)39)20-7-5-9-23(17-20)41-3/h4-17,26-28H,1-3H3,(H,35,40)(H,38,39)
InChIKeyDTTIOFPWYJSAIN-UHFFFAOYSA-N
MW623.56 g/mol
LogP8.09
Rot. Bonds7

About 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23824029) has the molecular formula C32H28Cl2N2O5S and a molecular weight of 623.56 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID23824029
Molecular FormulaC32H28Cl2N2O5S
Molecular Weight623.56 g/mol
Exact Mass622.11
IUPAC Name5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3ccc(Cl)cc3)N(C(=O)Nc3cccc(C)c3)C2(C)C(=O)O)c1
InChIInChI=1S/C32H28Cl2N2O5S/c1-18-6-4-8-22(16-18)35-31(40)36-28(19-10-12-21(33)13-11-19)26(29(37)24-14-15-25(34)42-24)27(32(36,2)30(38)39)20-7-5-9-23(17-20)41-3/h4-17,26-28H,1-3H3,(H,35,40)(H,38,39)
InChIKeyDTTIOFPWYJSAIN-UHFFFAOYSA-N
XLogP8.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.56
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23959139
4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 23790096
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23828205
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23765876
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571
5-chloro-N-[(3-methoxyphenyl)carbamoyl]thiophene-2-carboxamide
CID 15740358
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 23881307
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 42981071
(4S)-N-(3-chlorophenyl)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124297
2,2-dichloro-N-(3-methoxyphenyl)-3-phenylcyclopropane-1-carboxamide
CID 2832306
2-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 4572724

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 23824029) is 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is COc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3ccc(Cl)cc3)N(C(=O)Nc3cccc(C)c3)C2(C)C(=O)O)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DTTIOFPWYJSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N2O5S/c1-18-6-4-8-22(16-18)35-31(40)36-28(19-10-12-21(33)13-11-19)26(29(37)24-14-15-25(34)42-24)27(32(36,2)30(38)39)20-7-5-9-23(17-20)41-3/h4-17,26-28H,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 623.56 g/mol, XLogP of 8.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23824029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).