[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C23H30N2O5 — CID 8740525

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)cc2C1=O
InChIInChI=1S/C23H30N2O5/c1-15(2)10-13-25-21(27)18-9-8-17(14-19(18)22(25)28)23(29)30-16(3)20(26)24-11-6-4-5-7-12-24/h8-9,14-16H,4-7,10-13H2,1-3H3/t16-/m0/s1
InChIKeyAZHCWFNWFLLTMJ-INIZCTEOSA-N
MW414.50 g/mol
LogP3.28
Rot. Bonds6

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8740525) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID8740525
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)cc2C1=O
InChIInChI=1S/C23H30N2O5/c1-15(2)10-13-25-21(27)18-9-8-17(14-19(18)22(25)28)23(29)30-16(3)20(26)24-11-6-4-5-7-12-24/h8-9,14-16H,4-7,10-13H2,1-3H3/t16-/m0/s1
InChIKeyAZHCWFNWFLLTMJ-INIZCTEOSA-N
XLogP3.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624549
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
(1-morpholin-4-yl-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510691
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187631
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590353
2-(3-methylbutyl)-1,3-dioxo-N-(2-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 2409938
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 17460073
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 8740525) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)cc2C1=O.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AZHCWFNWFLLTMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)10-13-25-21(27)18-9-8-17(14-19(18)22(25)28)23(29)30-16(3)20(26)24-11-6-4-5-7-12-24/h8-9,14-16H,4-7,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8740525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).