tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate

C45H52N4O10 — CID 59964438

About tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate

tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate (PubChem CID 59964438) has the molecular formula C45H52N4O10 and a molecular weight of 808.93 g/mol. Its IUPAC name is tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate
• PubChem CID: 59964438
• Molecular Formula: C45H52N4O10
• Molecular Weight: 808.93 g/mol
• Exact Mass: 808.37
• IUPAC Name: tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate
• SMILES: CCOCC1(COC)N=c2cc/c(=C3\C(=O)C(c4ccc5c6c(cccc46)NC(COCC(=O)OC(C)(C)C)(COCC(=O)OC(C)(C)C)N5)=C3O)c3cccc(c23)N1
• InChI: InChI=1S/C45H52N4O10/c1-9-55-23-44(22-54-8)46-30-14-10-12-26-28(16-18-32(48-44)36(26)30)38-40(52)39(41(38)53)29-17-19-33-37-27(29)13-11-15-31(37)47-45(49-33,24-56-20-34(50)58-42(2,3)4)25-57-21-35(51)59-43(5,6)7/h10-19,46-47,49,52H,9,20-25H2,1-8H3/b38-28+
• InChIKey: IZZJJHGXLXXHKT-HXPUERGNSA-N
• XLogP: 5.37
• TPSA: 175.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate?

The IUPAC name of tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate (CID 59964438) is tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate?

The canonical SMILES for tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate is CCOCC1(COC)N=c2cc/c(=C3\C(=O)C(c4ccc5c6c(cccc46)NC(COCC(=O)OC(C)(C)C)(COCC(=O)OC(C)(C)C)N5)=C3O)c3cccc(c23)N1.

What is the InChIKey of tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate?

The InChIKey is IZZJJHGXLXXHKT-HXPUERGNSA-N. The full InChI is InChI=1S/C45H52N4O10/c1-9-55-23-44(22-54-8)46-30-14-10-12-26-28(16-18-32(48-44)36(26)30)38-40(52)39(41(38)53)29-17-19-33-37-27(29)13-11-15-31(37)47-45(49-33,24-56-20-34(50)58-42(2,3)4)25-57-21-35(51)59-43(5,6)7/h10-19,46-47,49,52H,9,20-25H2,1-8H3/b38-28+.

What are the key properties of tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate?

tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate has a molecular weight of 808.93 g/mol, XLogP of 5.37, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[(3E)-3-[2-(ethoxymethyl)-2-(methoxymethyl)-1H-perimidin-6-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dihydroperimidin-2-yl]methoxy]acetate is sourced from PubChem (CID 59964438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).