1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid

C24H25N3O6S — CID 68818825

IUPAC1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)O)C1
InChIInChI=1S/C24H25N3O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-33-18-7-9-19(10-8-18)34(31,32)26-23-13-27(16(2)28)12-21(23)24(29)30/h3-11,21,23,26H,12-14H2,1-2H3,(H,29,30)
InChIKeyLGPUBLADGRMDDL-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.33
Rot. Bonds7

About 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid

1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 68818825) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
PubChem CID68818825
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)O)C1
InChIInChI=1S/C24H25N3O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-33-18-7-9-19(10-8-18)34(31,32)26-23-13-27(16(2)28)12-21(23)24(29)30/h3-11,21,23,26H,12-14H2,1-2H3,(H,29,30)
InChIKeyLGPUBLADGRMDDL-UHFFFAOYSA-N
XLogP2.33
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid (CID 68818825) is 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid is CC(=O)N1CC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)O)C1.
What is the InChIKey of 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is LGPUBLADGRMDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-33-18-7-9-19(10-8-18)34(31,32)26-23-13-27(16(2)28)12-21(23)24(29)30/h3-11,21,23,26H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?
1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68818825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).