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

C29H27NO5S2 — CID 23737499

IUPAC1-benzoyl-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)c3ccccc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C29H27NO5S2/c1-16-12-14-36-25(16)22-21(24(31)20-11-10-18(3)35-20)23(26-17(2)13-15-37-26)30(29(22,4)28(33)34)27(32)19-8-6-5-7-9-19/h5-15,21-23H,1-4H3,(H,33,34)
InChIKeyGPCUJBCEKYVASB-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.65
Rot. Bonds6

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

1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23737499) has the molecular formula C29H27NO5S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23737499
Molecular FormulaC29H27NO5S2
Molecular Weight533.67 g/mol
Exact Mass533.13
IUPAC Name1-benzoyl-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)c3ccccc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C29H27NO5S2/c1-16-12-14-36-25(16)22-21(24(31)20-11-10-18(3)35-20)23(26-17(2)13-15-37-26)30(29(22,4)28(33)34)27(32)19-8-6-5-7-9-19/h5-15,21-23H,1-4H3,(H,33,34)
InChIKeyGPCUJBCEKYVASB-UHFFFAOYSA-N
XLogP6.65
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23737499) is 1-benzoyl-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-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzoyl-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)c3ccccc3)C(C)(C(=O)O)C2c2sccc2C)o1.
What is the InChIKey of 1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is GPCUJBCEKYVASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5S2/c1-16-12-14-36-25(16)22-21(24(31)20-11-10-18(3)35-20)23(26-17(2)13-15-37-26)30(29(22,4)28(33)34)27(32)19-8-6-5-7-9-19/h5-15,21-23H,1-4H3,(H,33,34).
What are the key properties of 1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 533.67 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-2-methyl-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23737499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).