methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate

C26H34F9N3O12 — CID 58275065

About methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 58275065) has the molecular formula C26H34F9N3O12 and a molecular weight of 751.55 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
• PubChem CID: 58275065
• Molecular Formula: C26H34F9N3O12
• Molecular Weight: 751.55 g/mol
• Exact Mass: 751.20
• IUPAC Name: methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)C(=O)CN(CC(=O)N(CC(=O)OC)CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C26H34F9N3O12/c1-46-19(42)7-37(8-20(43)47-2)16(39)5-36(6-17(40)38(9-21(44)48-3)10-22(45)49-4)18(41)11-50-15-23(12-24(27,28)29,13-25(30,31)32)14-26(33,34)35/h5-15H2,1-4H3
• InChIKey: RXHUGEOLKVWRBT-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 175.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.55
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 58275065) is methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)CN(CC(=O)N(CC(=O)OC)CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F.

What is the InChIKey of methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate?

The InChIKey is RXHUGEOLKVWRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F9N3O12/c1-46-19(42)7-37(8-20(43)47-2)16(39)5-36(6-17(40)38(9-21(44)48-3)10-22(45)49-4)18(41)11-50-15-23(12-24(27,28)29,13-25(30,31)32)14-26(33,34)35/h5-15H2,1-4H3.

What are the key properties of methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate?

methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 751.55 g/mol, XLogP of 1.02, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 58275065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).