[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C22H27N3O6 — CID 43014594

IUPAC[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCC3)cc2C1=O
InChIInChI=1S/C22H27N3O6/c1-3-4-11-25-19(27)16-10-9-14(12-17(16)20(25)28)21(29)31-13(2)18(26)24-22(30)23-15-7-5-6-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,23,24,26,30)
InChIKeyUDTYRFGZERNZQQ-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.40
Rot. Bonds7

About [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 43014594) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID43014594
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCC3)cc2C1=O
InChIInChI=1S/C22H27N3O6/c1-3-4-11-25-19(27)16-10-9-14(12-17(16)20(25)28)21(29)31-13(2)18(26)24-22(30)23-15-7-5-6-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,23,24,26,30)
InChIKeyUDTYRFGZERNZQQ-UHFFFAOYSA-N
XLogP2.40
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970779
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014858
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624549
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42969495
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42984548
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4637727
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211747
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 43014594) is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCC3)cc2C1=O.
What is the InChIKey of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UDTYRFGZERNZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-3-4-11-25-19(27)16-10-9-14(12-17(16)20(25)28)21(29)31-13(2)18(26)24-22(30)23-15-7-5-6-8-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,23,24,26,30).
What are the key properties of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 43014594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).