[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C24H25N3O6 — CID 40855036

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)c1ccccc1
InChIInChI=1S/C24H25N3O6/c1-14(2)11-12-27-21(29)17-10-9-16(13-18(17)22(27)30)23(31)33-19(15-7-5-4-6-8-15)20(28)26-24(32)25-3/h4-10,13-14,19H,11-12H2,1-3H3,(H2,25,26,28,32)/t19-/m0/s1
InChIKeyIHFSRPZZORVWEV-IBGZPJMESA-N
MW451.48 g/mol
LogP2.68
Rot. Bonds7

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 40855036) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID40855036
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)c1ccccc1
InChIInChI=1S/C24H25N3O6/c1-14(2)11-12-27-21(29)17-10-9-16(13-18(17)22(27)30)23(31)33-19(15-7-5-4-6-8-15)20(28)26-24(32)25-3/h4-10,13-14,19H,11-12H2,1-3H3,(H2,25,26,28,32)/t19-/m0/s1
InChIKeyIHFSRPZZORVWEV-IBGZPJMESA-N
XLogP2.68
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate 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

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187631
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 55316869
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 40855036) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IHFSRPZZORVWEV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O6/c1-14(2)11-12-27-21(29)17-10-9-16(13-18(17)22(27)30)23(31)33-19(15-7-5-4-6-8-15)20(28)26-24(32)25-3/h4-10,13-14,19H,11-12H2,1-3H3,(H2,25,26,28,32)/t19-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 40855036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).