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

C26H27N3O6 — CID 43014858

IUPAC[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(C)C(=O)NC(=O)NC4CCCC4)cc3C2=O)c1
InChIInChI=1S/C26H27N3O6/c1-14-8-9-15(2)21(12-14)29-23(31)19-11-10-17(13-20(19)24(29)32)25(33)35-16(3)22(30)28-26(34)27-18-6-4-5-7-18/h8-13,16,18H,4-7H2,1-3H3,(H2,27,28,30,34)
InChIKeyPCJJQBPVSKHGKW-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.42
Rot. Bonds5

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

[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 43014858) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID43014858
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(C)C(=O)NC(=O)NC4CCCC4)cc3C2=O)c1
InChIInChI=1S/C26H27N3O6/c1-14-8-9-15(2)21(12-14)29-23(31)19-11-10-17(13-20(19)24(29)32)25(33)35-16(3)22(30)28-26(34)27-18-6-4-5-7-18/h8-13,16,18H,4-7H2,1-3H3,(H2,27,28,30,34)
InChIKeyPCJJQBPVSKHGKW-UHFFFAOYSA-N
XLogP3.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.42
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-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 27362381
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43014594
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970779
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4051271
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 47011584
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4055441
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55419760
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593378
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731969

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 43014858) is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC(C)C(=O)NC(=O)NC4CCCC4)cc3C2=O)c1.
What is the InChIKey of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PCJJQBPVSKHGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-14-8-9-15(2)21(12-14)29-23(31)19-11-10-17(13-20(19)24(29)32)25(33)35-16(3)22(30)28-26(34)27-18-6-4-5-7-18/h8-13,16,18H,4-7H2,1-3H3,(H2,27,28,30,34).
What are the key properties of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.42, 5 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-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 43014858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).