[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C24H28N4O8 — CID 30826799

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 30826799) has the molecular formula C24H28N4O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 30826799
• Molecular Formula: C24H28N4O8
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.19
• IUPAC Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)n(C)c1=O
• InChI: InChI=1S/C24H28N4O8/c1-13(2)10-28-21(25)20(22(31)26(3)24(28)33)16(29)12-36-23(32)14-8-19(30)27(11-14)15-4-5-17-18(9-15)35-7-6-34-17/h4-5,9,13-14H,6-8,10-12,25H2,1-3H3/t14-/m1/s1
• InChIKey: WFOYSLADRGHXTP-CQSZACIVSA-N
• XLogP: 0.34
• TPSA: 152.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 30826799) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)n(C)c1=O.

What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is WFOYSLADRGHXTP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28N4O8/c1-13(2)10-28-21(25)20(22(31)26(3)24(28)33)16(29)12-36-23(32)14-8-19(30)27(11-14)15-4-5-17-18(9-15)35-7-6-34-17/h4-5,9,13-14H,6-8,10-12,25H2,1-3H3/t14-/m1/s1.

What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 30826799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).