[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

C24H28N2O4 — CID 9133971

IUPAC[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C)C[C@H](NC(=O)COC(=O)c1ccccc1N1CCCC1=O)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-17(2)15-20(18-9-4-3-5-10-18)25-22(27)16-30-24(29)19-11-6-7-12-21(19)26-14-8-13-23(26)28/h3-7,9-12,17,20H,8,13-16H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyMIRUSIPWDMEMKK-FQEVSTJZSA-N
MW408.50 g/mol
LogP3.87
Rot. Bonds8

About [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9133971) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9133971
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(C)C[C@H](NC(=O)COC(=O)c1ccccc1N1CCCC1=O)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-17(2)15-20(18-9-4-3-5-10-18)25-22(27)16-30-24(29)19-11-6-7-12-21(19)26-14-8-13-23(26)28/h3-7,9-12,17,20H,8,13-16H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyMIRUSIPWDMEMKK-FQEVSTJZSA-N
XLogP3.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131293
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133649
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133426
[2-(4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131156
phenacyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131445
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131092
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133350
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8533848
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131031
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133179
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134507

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9133971) is [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is CC(C)C[C@H](NC(=O)COC(=O)c1ccccc1N1CCCC1=O)c1ccccc1.
What is the InChIKey of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is MIRUSIPWDMEMKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17(2)15-20(18-9-4-3-5-10-18)25-22(27)16-30-24(29)19-11-6-7-12-21(19)26-14-8-13-23(26)28/h3-7,9-12,17,20H,8,13-16H2,1-2H3,(H,25,27)/t20-/m0/s1.
What are the key properties of [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 408.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9133971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).