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

C23H29N3O6 — CID 42970779

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O
InChIInChI=1S/C23H29N3O6/c1-3-4-12-26-20(28)17-11-10-15(13-18(17)21(26)29)22(30)32-14(2)19(27)25-23(31)24-16-8-6-5-7-9-16/h10-11,13-14,16H,3-9,12H2,1-2H3,(H2,24,25,27,31)
InChIKeyUODIQZFDPXUHAA-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.79
Rot. Bonds7

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

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42970779) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID42970779
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O
InChIInChI=1S/C23H29N3O6/c1-3-4-12-26-20(28)17-11-10-15(13-18(17)21(26)29)22(30)32-14(2)19(27)25-23(31)24-16-8-6-5-7-9-16/h10-11,13-14,16H,3-9,12H2,1-2H3,(H2,24,25,27,31)
InChIKeyUODIQZFDPXUHAA-UHFFFAOYSA-N
XLogP2.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43014594
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
[(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-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014858
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211747
[1-(benzylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42969495
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42984548
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 42970779) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UODIQZFDPXUHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-3-4-12-26-20(28)17-11-10-15(13-18(17)21(26)29)22(30)32-14(2)19(27)25-23(31)24-16-8-6-5-7-9-16/h10-11,13-14,16H,3-9,12H2,1-2H3,(H2,24,25,27,31).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42970779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).