[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate

C21H21N3O5 — CID 9132678

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1N1CCCC1=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H21N3O5/c1-13(20(27)23-15-10-8-14(9-11-15)19(22)26)29-21(28)16-5-2-3-6-17(16)24-12-4-7-18(24)25/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H2,22,26)(H,23,27)/t13-/m0/s1
InChIKeyIAYXMYPHPONHMC-ZDUSSCGKSA-N
MW395.42 g/mol
LogP2.10
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132678) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132678
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1N1CCCC1=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H21N3O5/c1-13(20(27)23-15-10-8-14(9-11-15)19(22)26)29-21(28)16-5-2-3-6-17(16)24-12-4-7-18(24)25/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H2,22,26)(H,23,27)/t13-/m0/s1
InChIKeyIAYXMYPHPONHMC-ZDUSSCGKSA-N
XLogP2.10
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132683
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132748
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132940
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133447
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133350
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404586
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55468481
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7670970
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952921
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609616

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132678) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate is C[C@H](OC(=O)c1ccccc1N1CCCC1=O)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is IAYXMYPHPONHMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(20(27)23-15-10-8-14(9-11-15)19(22)26)29-21(28)16-5-2-3-6-17(16)24-12-4-7-18(24)25/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H2,22,26)(H,23,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 395.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).