2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate

C29H33N3O8 — CID 15374550

About 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate

2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate (PubChem CID 15374550) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate.

Molecular Properties

• Compound Name: 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate
• PubChem CID: 15374550
• Molecular Formula: C29H33N3O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate
• SMILES: Cc1cn(CCN(CCOC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C29H33N3O8/c1-21-19-31(26(35)32(24(21)33)25(34)23-13-9-6-10-14-23)16-15-30(27(36)40-29(2,3)4)17-18-38-28(37)39-20-22-11-7-5-8-12-22/h5-14,19H,15-18,20H2,1-4H3
• InChIKey: ZYGOBSTZTNBSNM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 126.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate?

The IUPAC name of 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate (CID 15374550) is 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate.

What is the SMILES notation for 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate?

The canonical SMILES for 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate is Cc1cn(CCN(CCOC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O.

What is the InChIKey of 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate?

The InChIKey is ZYGOBSTZTNBSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-21-19-31(26(35)32(24(21)33)25(34)23-13-9-6-10-14-23)16-15-30(27(36)40-29(2,3)4)17-18-38-28(37)39-20-22-11-7-5-8-12-22/h5-14,19H,15-18,20H2,1-4H3.

What are the key properties of 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate?

2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate has a molecular weight of 551.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate is sourced from PubChem (CID 15374550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).