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

C21H22ClN3O6S — CID 155569151

IUPACmethyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-31-19(27)10-11-24-21(28)17-12-18(26)25(20(17)13-2-4-14(22)5-3-13)15-6-8-16(9-7-15)32(23,29)30/h2-9,17,20H,10-12H2,1H3,(H,24,28)(H2,23,29,30)/t17-,20+/m0/s1
InChIKeyRJJMKCCURXTXFK-FXAWDEMLSA-N
MW479.94 g/mol
LogP1.76
Rot. Bonds7

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

methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate (PubChem CID 155569151) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate
PubChem CID155569151
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Namemethyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-31-19(27)10-11-24-21(28)17-12-18(26)25(20(17)13-2-4-14(22)5-3-13)15-6-8-16(9-7-15)32(23,29)30/h2-9,17,20H,10-12H2,1H3,(H,24,28)(H2,23,29,30)/t17-,20+/m0/s1
InChIKeyRJJMKCCURXTXFK-FXAWDEMLSA-N
XLogP1.76
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate (CID 155569151) is methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate?
The InChIKey is RJJMKCCURXTXFK-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-31-19(27)10-11-24-21(28)17-12-18(26)25(20(17)13-2-4-14(22)5-3-13)15-6-8-16(9-7-15)32(23,29)30/h2-9,17,20H,10-12H2,1H3,(H,24,28)(H2,23,29,30)/t17-,20+/m0/s1.
What are the key properties of methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate?
methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate has a molecular weight of 479.94 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 155569151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).