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

C24H28N2O6 — CID 18080981

IUPAC[2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/C24H28N2O6/c1-15-7-5-9-19(17(15)3)23(29)31-13-21(27)25-11-12-26-22(28)14-32-24(30)20-10-6-8-16(2)18(20)4/h5-10H,11-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyICBYHFLDDMNODW-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.17
Rot. Bonds9

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

[2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 18080981) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID18080981
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name[2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/C24H28N2O6/c1-15-7-5-9-19(17(15)3)23(29)31-13-21(27)25-11-12-26-22(28)14-32-24(30)20-10-6-8-16(2)18(20)4/h5-10H,11-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyICBYHFLDDMNODW-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-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate (CID 18080981) is [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C.
What is the InChIKey of [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is ICBYHFLDDMNODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-15-7-5-9-19(17(15)3)23(29)31-13-21(27)25-11-12-26-22(28)14-32-24(30)20-10-6-8-16(2)18(20)4/h5-10H,11-14H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of [2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate?
[2-[2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-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-(2,3-dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 18080981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).