ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate

C26H32N2O7S — CID 4110056

About ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate

ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate (PubChem CID 4110056) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate
• PubChem CID: 4110056
• Molecular Formula: C26H32N2O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.19
• IUPAC Name: ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H32N2O7S/c1-2-32-26(31)10-9-24(29)28(15-20-5-3-11-33-20)17-25(30)27(16-21-6-4-12-36-21)14-19-7-8-22-23(13-19)35-18-34-22/h4,6-8,12-13,20H,2-3,5,9-11,14-18H2,1H3
• InChIKey: BEHIUFWFPXGEDT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate (CID 4110056) is ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC1CCCO1.

What is the InChIKey of ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate?

The InChIKey is BEHIUFWFPXGEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-2-32-26(31)10-9-24(29)28(15-20-5-3-11-33-20)17-25(30)27(16-21-6-4-12-36-21)14-19-7-8-22-23(13-19)35-18-34-22/h4,6-8,12-13,20H,2-3,5,9-11,14-18H2,1H3.

What are the key properties of ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate?

ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate has a molecular weight of 516.62 g/mol, XLogP of 3.36, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 4110056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).