4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid

C32H35NO7 — CID 23965209

IUPAC4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccc(OC)cc3)C(C(=O)O)N(C(=O)CC(C)C)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H35NO7/c1-19(2)18-26(34)33-29(21-8-14-24(39-4)15-9-21)28(31(35)22-10-16-25(40-5)17-11-22)27(30(33)32(36)37)20-6-12-23(38-3)13-7-20/h6-17,19,27-30H,18H2,1-5H3,(H,36,37)
InChIKeyXSKUNBGDLFYFQI-UHFFFAOYSA-N
MW545.63 g/mol
LogP5.38
Rot. Bonds10

About 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid

4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23965209) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID23965209
Molecular FormulaC32H35NO7
Molecular Weight545.63 g/mol
Exact Mass545.24
IUPAC Name4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccc(OC)cc3)C(C(=O)O)N(C(=O)CC(C)C)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H35NO7/c1-19(2)18-26(34)33-29(21-8-14-24(39-4)15-9-21)28(31(35)22-10-16-25(40-5)17-11-22)27(30(33)32(36)37)20-6-12-23(38-3)13-7-20/h6-17,19,27-30H,18H2,1-5H3,(H,36,37)
InChIKeyXSKUNBGDLFYFQI-UHFFFAOYSA-N
XLogP5.38
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid (CID 23965209) is 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid is COc1ccc(C(=O)C2C(c3ccc(OC)cc3)C(C(=O)O)N(C(=O)CC(C)C)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XSKUNBGDLFYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO7/c1-19(2)18-26(34)33-29(21-8-14-24(39-4)15-9-21)28(31(35)22-10-16-25(40-5)17-11-22)27(30(33)32(36)37)20-6-12-23(38-3)13-7-20/h6-17,19,27-30H,18H2,1-5H3,(H,36,37).
What are the key properties of 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid?
4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 545.63 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23965209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).