1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

C29H26FNO5S2 — CID 23876513

IUPAC1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)N(C(=O)c3cccc(F)c3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C29H26FNO5S2/c1-15-10-12-37-25(15)22-21(24(32)20-9-8-17(3)36-20)23(26-16(2)11-13-38-26)31(29(22,4)28(34)35)27(33)18-6-5-7-19(30)14-18/h5-14,21-23H,1-4H3,(H,34,35)
InChIKeyQOKQLSJIMSLMKK-UHFFFAOYSA-N
MW551.66 g/mol
LogP6.79
Rot. Bonds6

About 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23876513) has the molecular formula C29H26FNO5S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23876513
Molecular FormulaC29H26FNO5S2
Molecular Weight551.66 g/mol
Exact Mass551.12
IUPAC Name1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)N(C(=O)c3cccc(F)c3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C29H26FNO5S2/c1-15-10-12-37-25(15)22-21(24(32)20-9-8-17(3)36-20)23(26-16(2)11-13-38-26)31(29(22,4)28(34)35)27(33)18-6-5-7-19(30)14-18/h5-14,21-23H,1-4H3,(H,34,35)
InChIKeyQOKQLSJIMSLMKK-UHFFFAOYSA-N
XLogP6.79
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23876513) is 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3sccc3C)N(C(=O)c3cccc(F)c3)C(C)(C(=O)O)C2c2sccc2C)o1.
What is the InChIKey of 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is QOKQLSJIMSLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5S2/c1-15-10-12-37-25(15)22-21(24(32)20-9-8-17(3)36-20)23(26-16(2)11-13-38-26)31(29(22,4)28(34)35)27(33)18-6-5-7-19(30)14-18/h5-14,21-23H,1-4H3,(H,34,35).
What are the key properties of 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 551.66 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23876513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).