[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C24H26N2O5 — CID 8728314

IUPAC[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C24H26N2O5/c1-3-6-21(27)25-19-12-10-17(11-13-19)23(29)16(2)31-24(30)18-7-4-8-20(15-18)26-14-5-9-22(26)28/h4,7-8,10-13,15-16H,3,5-6,9,14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyZREGJBDXHCTWJJ-INIZCTEOSA-N
MW422.48 g/mol
LogP3.98
Rot. Bonds8

About [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8728314) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8728314
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C24H26N2O5/c1-3-6-21(27)25-19-12-10-17(11-13-19)23(29)16(2)31-24(30)18-7-4-8-20(15-18)26-14-5-9-22(26)28/h4,7-8,10-13,15-16H,3,5-6,9,14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyZREGJBDXHCTWJJ-INIZCTEOSA-N
XLogP3.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609947
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609915
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7560939
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46627474
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729093
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729105
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727915
[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate
CID 43018051

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8728314) is [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is ZREGJBDXHCTWJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-6-21(27)25-19-12-10-17(11-13-19)23(29)16(2)31-24(30)18-7-4-8-20(15-18)26-14-5-9-22(26)28/h4,7-8,10-13,15-16H,3,5-6,9,14H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 422.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8728314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).