1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid

C33H29NO5 — CID 23903316

IUPAC1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccccc3)C(C(=O)O)N(C(=O)c3ccccc3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C33H29NO5/c1-21-13-15-23(16-14-21)29-28(31(35)24-17-19-26(39-2)20-18-24)27(22-9-5-3-6-10-22)30(33(37)38)34(29)32(36)25-11-7-4-8-12-25/h3-20,27-30H,1-2H3,(H,37,38)
InChIKeyNZTDRWUZRSRSGW-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.94
Rot. Bonds7

About 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid

1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 23903316) has the molecular formula C33H29NO5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID23903316
Molecular FormulaC33H29NO5
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC Name1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccccc3)C(C(=O)O)N(C(=O)c3ccccc3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C33H29NO5/c1-21-13-15-23(16-14-21)29-28(31(35)24-17-19-26(39-2)20-18-24)27(22-9-5-3-6-10-22)30(33(37)38)34(29)32(36)25-11-7-4-8-12-25/h3-20,27-30H,1-2H3,(H,37,38)
InChIKeyNZTDRWUZRSRSGW-UHFFFAOYSA-N
XLogP5.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-phenyl-1-(propylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23822271
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 23965209
(4R,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 126963434
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 23738792
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid (CID 23903316) is 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(=O)C2C(c3ccccc3)C(C(=O)O)N(C(=O)c3ccccc3)C2c2ccc(C)cc2)cc1.
What is the InChIKey of 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is NZTDRWUZRSRSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO5/c1-21-13-15-23(16-14-21)29-28(31(35)24-17-19-26(39-2)20-18-24)27(22-9-5-3-6-10-22)30(33(37)38)34(29)32(36)25-11-7-4-8-12-25/h3-20,27-30H,1-2H3,(H,37,38).
What are the key properties of 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23903316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).