[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C22H23N3O5 — CID 8728554

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c(C)c1
InChIInChI=1S/C22H23N3O5/c1-14-8-9-18(15(2)11-14)23-22(29)24-19(26)13-30-21(28)16-5-3-6-17(12-16)25-10-4-7-20(25)27/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,23,24,26,29)
InChIKeyBIWFIWGTFCRCGH-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.94
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728554) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728554
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c(C)c1
InChIInChI=1S/C22H23N3O5/c1-14-8-9-18(15(2)11-14)23-22(29)24-19(26)13-30-21(28)16-5-3-6-17(12-16)25-10-4-7-20(25)27/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,23,24,26,29)
InChIKeyBIWFIWGTFCRCGH-UHFFFAOYSA-N
XLogP2.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728202
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727903
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726445
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727172
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726467
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727677
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726499
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729283
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729317

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728554) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is BIWFIWGTFCRCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-8-9-18(15(2)11-14)23-22(29)24-19(26)13-30-21(28)16-5-3-6-17(12-16)25-10-4-7-20(25)27/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,23,24,26,29).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).