ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

C20H33N3O6 — CID 4553190

About ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 4553190) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 4553190
• Molecular Formula: C20H33N3O6
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.24
• IUPAC Name: ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(CCOC)CC(=O)N(CCOC)Cc1cccn1C
• InChI: InChI=1S/C20H33N3O6/c1-5-29-20(26)9-8-18(24)23(12-14-28-4)16-19(25)22(11-13-27-3)15-17-7-6-10-21(17)2/h6-7,10H,5,8-9,11-16H2,1-4H3
• InChIKey: IIEBUFFJFLEGMU-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 90.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 4553190) is ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCOC)CC(=O)N(CCOC)Cc1cccn1C.

What is the InChIKey of ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is IIEBUFFJFLEGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-5-29-20(26)9-8-18(24)23(12-14-28-4)16-19(25)22(11-13-27-3)15-17-7-6-10-21(17)2/h6-7,10H,5,8-9,11-16H2,1-4H3.

What are the key properties of ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 411.50 g/mol, XLogP of 0.82, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 4553190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).