ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate

C22H24N4O6 — CID 164621444

IUPACethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H24N4O6/c1-2-32-19(28)13-25-22(31)20(29)17-8-5-11-26(17)18(27)12-24-21(30)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,2,5,8,11-13H2,1H3,(H,24,30)(H,25,31)/t17-/m0/s1
InChIKeyJINHRPZJCIHJGA-KRWDZBQOSA-N
MW440.46 g/mol
LogP0.20
Rot. Bonds8

About ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate

ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate (PubChem CID 164621444) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
PubChem CID164621444
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nameethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H24N4O6/c1-2-32-19(28)13-25-22(31)20(29)17-8-5-11-26(17)18(27)12-24-21(30)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,2,5,8,11-13H2,1H3,(H,24,30)(H,25,31)/t17-/m0/s1
InChIKeyJINHRPZJCIHJGA-KRWDZBQOSA-N
XLogP0.20
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate (CID 164621444) is ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
The InChIKey is JINHRPZJCIHJGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-2-32-19(28)13-25-22(31)20(29)17-8-5-11-26(17)18(27)12-24-21(30)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,2,5,8,11-13H2,1H3,(H,24,30)(H,25,31)/t17-/m0/s1.
What are the key properties of ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate?
ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate has a molecular weight of 440.46 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 164621444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).