ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate

C22H40N4O9 — CID 10097629

About ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate

ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate (PubChem CID 10097629) has the molecular formula C22H40N4O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate
• PubChem CID: 10097629
• Molecular Formula: C22H40N4O9
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.28
• IUPAC Name: ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CN1CCOCCOCCN(CC(=O)NCC(=O)OCC)CCOCC1
• InChI: InChI=1S/C22H40N4O9/c1-3-34-21(29)15-23-19(27)17-25-5-9-31-10-6-26(8-12-33-14-13-32-11-7-25)18-20(28)24-16-22(30)35-4-2/h3-18H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: WQOYSGUQHDAXMU-UHFFFAOYSA-N
• XLogP: -1.99
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate (CID 10097629) is ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CN1CCOCCOCCN(CC(=O)NCC(=O)OCC)CCOCC1.

What is the InChIKey of ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate?

The InChIKey is WQOYSGUQHDAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O9/c1-3-34-21(29)15-23-19(27)17-25-5-9-31-10-6-26(8-12-33-14-13-32-11-7-25)18-20(28)24-16-22(30)35-4-2/h3-18H2,1-2H3,(H,23,27)(H,24,28).

What are the key properties of ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate?

ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate has a molecular weight of 504.58 g/mol, XLogP of -1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[13-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetyl]amino]acetate is sourced from PubChem (CID 10097629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).