[2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate

C24H28N2O6 — CID 24677736

IUPAC[2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H28N2O6/c1-15-7-16(2)10-19(9-15)23(29)31-13-21(27)25-5-6-26-22(28)14-32-24(30)20-11-17(3)8-18(4)12-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyMKWLKEAKEUHZEY-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.17
Rot. Bonds9

About [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 24677736) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID24677736
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name[2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H28N2O6/c1-15-7-16(2)10-19(9-15)23(29)31-13-21(27)25-5-6-26-22(28)14-32-24(30)20-11-17(3)8-18(4)12-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyMKWLKEAKEUHZEY-UHFFFAOYSA-N
XLogP2.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 24677736) is [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is MKWLKEAKEUHZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-15-7-16(2)10-19(9-15)23(29)31-13-21(27)25-5-6-26-22(28)14-32-24(30)20-11-17(3)8-18(4)12-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 440.50 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-(3,5-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 24677736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).