2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid

C22H28ClN3O6S — CID 69329196

IUPAC2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
SMILESC[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H28ClN3O6S/c1-16(21(29)24-11-3-2-4-12-24)25-13-9-19(22(25)30)26(15-20(27)28)33(31,32)14-10-17-5-7-18(23)8-6-17/h5-8,10,14,16,19H,2-4,9,11-13,15H2,1H3,(H,27,28)/b14-10+/t16-,19-/m0/s1
InChIKeyOBLCXJFXHYMBLU-UEAZWZDRSA-N
MW498.00 g/mol
LogP2.03
Rot. Bonds8

About 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid

2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 69329196) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
PubChem CID69329196
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
SMILESC[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H28ClN3O6S/c1-16(21(29)24-11-3-2-4-12-24)25-13-9-19(22(25)30)26(15-20(27)28)33(31,32)14-10-17-5-7-18(23)8-6-17/h5-8,10,14,16,19H,2-4,9,11-13,15H2,1H3,(H,27,28)/b14-10+/t16-,19-/m0/s1
InChIKeyOBLCXJFXHYMBLU-UEAZWZDRSA-N
XLogP2.03
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid (CID 69329196) is 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid is C[C@@H](C(=O)N1CCCCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is OBLCXJFXHYMBLU-UEAZWZDRSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-16(21(29)24-11-3-2-4-12-24)25-13-9-19(22(25)30)26(15-20(27)28)33(31,32)14-10-17-5-7-18(23)8-6-17/h5-8,10,14,16,19H,2-4,9,11-13,15H2,1H3,(H,27,28)/b14-10+/t16-,19-/m0/s1.
What are the key properties of 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid?
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 498.00 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 69329196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).