[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C24H28N2O4 — CID 7888390

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-2-7-21(19-8-4-3-5-9-19)25-22(27)17-30-24(29)20-13-11-18(12-14-20)16-26-15-6-10-23(26)28/h3-5,8-9,11-14,21H,2,6-7,10,15-17H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyMMTDEBAAHFHPSP-NRFANRHFSA-N
MW408.50 g/mol
LogP3.62
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 7888390) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID7888390
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-2-7-21(19-8-4-3-5-9-19)25-22(27)17-30-24(29)20-13-11-18(12-14-20)16-26-15-6-10-23(26)28/h3-5,8-9,11-14,21H,2,6-7,10,15-17H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyMMTDEBAAHFHPSP-NRFANRHFSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995069
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7644623
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888092
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380362
N-(1,4-diphenylbutyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 24655734
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491309
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380243

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 7888390) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CCC[C@H](NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is MMTDEBAAHFHPSP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-7-21(19-8-4-3-5-9-19)25-22(27)17-30-24(29)20-13-11-18(12-14-20)16-26-15-6-10-23(26)28/h3-5,8-9,11-14,21H,2,6-7,10,15-17H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 7888390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).