cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate

C27H30N2O5 — CID 19165550

IUPACcyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
SMILESCC(C)CC(C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H30N2O5/c1-17(2)16-23(29-25(31)21-10-6-7-11-22(21)26(29)32)24(30)28-19-14-12-18(13-15-19)27(33)34-20-8-4-3-5-9-20/h6-7,10-15,17,20,23H,3-5,8-9,16H2,1-2H3,(H,28,30)
InChIKeyGTPYAUBWGFJOAI-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.83
Rot. Bonds7

About cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate

cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate (PubChem CID 19165550) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
PubChem CID19165550
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namecyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
SMILESCC(C)CC(C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H30N2O5/c1-17(2)16-23(29-25(31)21-10-6-7-11-22(21)26(29)32)24(30)28-19-14-12-18(13-15-19)27(33)34-20-8-4-3-5-9-20/h6-7,10-15,17,20,23H,3-5,8-9,16H2,1-2H3,(H,28,30)
InChIKeyGTPYAUBWGFJOAI-UHFFFAOYSA-N
XLogP4.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789890
cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate
CID 19191526
N-[2-(cyclohexylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 110285122
cyclododecyl 4-acetamidobenzoate
CID 3973983
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]pentanamide
CID 51405232
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The IUPAC name of cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate (CID 19165550) is cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate.
What is the SMILES notation for cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The canonical SMILES for cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate is CC(C)CC(C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The InChIKey is GTPYAUBWGFJOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-17(2)16-23(29-25(31)21-10-6-7-11-22(21)26(29)32)24(30)28-19-14-12-18(13-15-19)27(33)34-20-8-4-3-5-9-20/h6-7,10-15,17,20,23H,3-5,8-9,16H2,1-2H3,(H,28,30).
What are the key properties of cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 19165550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).