[2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate

C26H39N3O10 — CID 143886873

IUPAC[2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate
SMILESCCc1c(C(=O)NCC(O)CO)c(C)c(NC(=O)COC)c(C)c1C(=O)N(C)CC(COC(C)=O)OC(C)=O
InChIInChI=1S/C26H39N3O10/c1-8-20-22(25(35)27-9-18(33)11-30)14(2)24(28-21(34)13-37-7)15(3)23(20)26(36)29(6)10-19(39-17(5)32)12-38-16(4)31/h18-19,30,33H,8-13H2,1-7H3,(H,27,35)(H,28,34)
InChIKeyLAZAMMAHSKZIHR-UHFFFAOYSA-N
MW553.61 g/mol
LogP0.10
Rot. Bonds14

About [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate

[2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate (PubChem CID 143886873) has the molecular formula C26H39N3O10 and a molecular weight of 553.61 g/mol. Its IUPAC name is [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate
PubChem CID143886873
Molecular FormulaC26H39N3O10
Molecular Weight553.61 g/mol
Exact Mass553.26
IUPAC Name[2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate
SMILESCCc1c(C(=O)NCC(O)CO)c(C)c(NC(=O)COC)c(C)c1C(=O)N(C)CC(COC(C)=O)OC(C)=O
InChIInChI=1S/C26H39N3O10/c1-8-20-22(25(35)27-9-18(33)11-30)14(2)24(28-21(34)13-37-7)15(3)23(20)26(36)29(6)10-19(39-17(5)32)12-38-16(4)31/h18-19,30,33H,8-13H2,1-7H3,(H,27,35)(H,28,34)
InChIKeyLAZAMMAHSKZIHR-UHFFFAOYSA-N
XLogP0.10
TPSA180.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate (CID 143886873) is [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate is CCc1c(C(=O)NCC(O)CO)c(C)c(NC(=O)COC)c(C)c1C(=O)N(C)CC(COC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate?
The InChIKey is LAZAMMAHSKZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O10/c1-8-20-22(25(35)27-9-18(33)11-30)14(2)24(28-21(34)13-37-7)15(3)23(20)26(36)29(6)10-19(39-17(5)32)12-38-16(4)31/h18-19,30,33H,8-13H2,1-7H3,(H,27,35)(H,28,34).
What are the key properties of [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate?
[2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate has a molecular weight of 553.61 g/mol, XLogP of 0.10, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[3-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-5-[(2-methoxyacetyl)amino]-4,6-dimethylbenzoyl]-methylamino]propyl] acetate is sourced from PubChem (CID 143886873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).