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

C25H28N2O5 — CID 19167960

IUPACbutyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H28N2O5/c1-4-5-13-32-25(31)17-9-8-10-18(15-17)26-22(28)21(14-16(2)3)27-23(29)19-11-6-7-12-20(19)24(27)30/h6-12,15-16,21H,4-5,13-14H2,1-3H3,(H,26,28)
InChIKeyCXLMSSRWKROMNI-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.29
Rot. Bonds9

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

butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate (PubChem CID 19167960) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
PubChem CID19167960
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namebutyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C25H28N2O5/c1-4-5-13-32-25(31)17-9-8-10-18(15-17)26-22(28)21(14-16(2)3)27-23(29)19-11-6-7-12-20(19)24(27)30/h6-12,15-16,21H,4-5,13-14H2,1-3H3,(H,26,28)
InChIKeyCXLMSSRWKROMNI-UHFFFAOYSA-N
XLogP4.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate with MolForge

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Related Compounds

3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide
CID 51956664
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]pyridine-4-carboxylate
CID 108755491
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408501

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The IUPAC name of butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate (CID 19167960) is butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate.
What is the SMILES notation for butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The canonical SMILES for butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate is CCCCOC(=O)c1cccc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
The InChIKey is CXLMSSRWKROMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-5-13-32-25(31)17-9-8-10-18(15-17)26-22(28)21(14-16(2)3)27-23(29)19-11-6-7-12-20(19)24(27)30/h6-12,15-16,21H,4-5,13-14H2,1-3H3,(H,26,28).
What are the key properties of butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate?
butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate has a molecular weight of 436.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 19167960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).