[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate

C25H37N3O11 — CID 20742980

IUPAC[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
SMILESCC(C)(C)OC(=O)COCC(=O)Nc1ccn(C2CCC(COC(=O)COCC(=O)OC(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C25H37N3O11/c1-24(2,3)38-21(31)14-34-12-18(29)26-17-9-10-28(23(33)27-17)19-8-7-16(37-19)11-36-20(30)13-35-15-22(32)39-25(4,5)6/h9-10,16,19H,7-8,11-15H2,1-6H3,(H,26,27,29,33)
InChIKeyCGYKBNKNPVEVEW-UHFFFAOYSA-N
MW555.58 g/mol
LogP1.12
Rot. Bonds12

About [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate

[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate (PubChem CID 20742980) has the molecular formula C25H37N3O11 and a molecular weight of 555.58 g/mol. Its IUPAC name is [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
PubChem CID20742980
Molecular FormulaC25H37N3O11
Molecular Weight555.58 g/mol
Exact Mass555.24
IUPAC Name[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate
SMILESCC(C)(C)OC(=O)COCC(=O)Nc1ccn(C2CCC(COC(=O)COCC(=O)OC(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C25H37N3O11/c1-24(2,3)38-21(31)14-34-12-18(29)26-17-9-10-28(23(33)27-17)19-8-7-16(37-19)11-36-20(30)13-35-15-22(32)39-25(4,5)6/h9-10,16,19H,7-8,11-15H2,1-6H3,(H,26,27,29,33)
InChIKeyCGYKBNKNPVEVEW-UHFFFAOYSA-N
XLogP1.12
TPSA170.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?
The IUPAC name of [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate (CID 20742980) is [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate.
What is the SMILES notation for [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?
The canonical SMILES for [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate is CC(C)(C)OC(=O)COCC(=O)Nc1ccn(C2CCC(COC(=O)COCC(=O)OC(C)(C)C)O2)c(=O)n1.
What is the InChIKey of [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?
The InChIKey is CGYKBNKNPVEVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O11/c1-24(2,3)38-21(31)14-34-12-18(29)26-17-9-10-28(23(33)27-17)19-8-7-16(37-19)11-36-20(30)13-35-15-22(32)39-25(4,5)6/h9-10,16,19H,7-8,11-15H2,1-6H3,(H,26,27,29,33).
What are the key properties of [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate?
[5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate has a molecular weight of 555.58 g/mol, XLogP of 1.12, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 20742980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).