1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid

C18H22N4O7S — CID 155568583

IUPAC1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C18H22N4O7S/c1-9-3-13(4-10(2)16(9)30(19,28)29)21-7-11(5-14(21)23)17(25)20-22-8-12(18(26)27)6-15(22)24/h3-4,11-12H,5-8H2,1-2H3,(H,20,25)(H,26,27)(H2,19,28,29)
InChIKeyTZMUZODFGLCMBN-UHFFFAOYSA-N
MW438.46 g/mol
LogP-0.73
Rot. Bonds5

About 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid

1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 155568583) has the molecular formula C18H22N4O7S and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID155568583
Molecular FormulaC18H22N4O7S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Name1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C18H22N4O7S/c1-9-3-13(4-10(2)16(9)30(19,28)29)21-7-11(5-14(21)23)17(25)20-22-8-12(18(26)27)6-15(22)24/h3-4,11-12H,5-8H2,1-2H3,(H,20,25)(H,26,27)(H2,19,28,29)
InChIKeyTZMUZODFGLCMBN-UHFFFAOYSA-N
XLogP-0.73
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid (CID 155568583) is 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O.
What is the InChIKey of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is TZMUZODFGLCMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7S/c1-9-3-13(4-10(2)16(9)30(19,28)29)21-7-11(5-14(21)23)17(25)20-22-8-12(18(26)27)6-15(22)24/h3-4,11-12H,5-8H2,1-2H3,(H,20,25)(H,26,27)(H2,19,28,29).
What are the key properties of 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid?
1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 438.46 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155568583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).