4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid

C21H22ClN3O6S — CID 155533528

IUPAC4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O6S/c22-14-5-3-13(4-6-14)20-17(21(29)24-11-1-2-19(27)28)12-18(26)25(20)15-7-9-16(10-8-15)32(23,30)31/h3-10,17,20H,1-2,11-12H2,(H,24,29)(H,27,28)(H2,23,30,31)/t17-,20+/m0/s1
InChIKeyQFADCDGPZHWTEJ-FXAWDEMLSA-N
MW479.94 g/mol
LogP2.06
Rot. Bonds8

About 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid

4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 155533528) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID155533528
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O6S/c22-14-5-3-13(4-6-14)20-17(21(29)24-11-1-2-19(27)28)12-18(26)25(20)15-7-9-16(10-8-15)32(23,30)31/h3-10,17,20H,1-2,11-12H2,(H,24,29)(H,27,28)(H2,23,30,31)/t17-,20+/m0/s1
InChIKeyQFADCDGPZHWTEJ-FXAWDEMLSA-N
XLogP2.06
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 155533528) is 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid is NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is QFADCDGPZHWTEJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c22-14-5-3-13(4-6-14)20-17(21(29)24-11-1-2-19(27)28)12-18(26)25(20)15-7-9-16(10-8-15)32(23,30)31/h3-10,17,20H,1-2,11-12H2,(H,24,29)(H,27,28)(H2,23,30,31)/t17-,20+/m0/s1.
What are the key properties of 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 479.94 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 155533528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).