benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate

C25H32FN5O8 — CID 123790063

About benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate

benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 123790063) has the molecular formula C25H32FN5O8 and a molecular weight of 549.56 g/mol. Its IUPAC name is benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 123790063
• Molecular Formula: C25H32FN5O8
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.22
• IUPAC Name: benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F
• InChI: InChI=1S/C25H32FN5O8/c1-14-19(33)20(34)23(39-14)31-12-17(26)21(30-24(31)36)29-22(35)18(10-6-7-11-27-15(2)32)28-25(37)38-13-16-8-4-3-5-9-16/h3-5,8-9,12,14,18-20,23,33-34H,6-7,10-11,13H2,1-2H3,(H,27,32)(H,28,37)(H,29,30,35,36)
• InChIKey: DCQGWCYBUNALNZ-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 181.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (CID 123790063) is benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate is CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F.

What is the InChIKey of benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is DCQGWCYBUNALNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O8/c1-14-19(33)20(34)23(39-14)31-12-17(26)21(30-24(31)36)29-22(35)18(10-6-7-11-27-15(2)32)28-25(37)38-13-16-8-4-3-5-9-16/h3-5,8-9,12,14,18-20,23,33-34H,6-7,10-11,13H2,1-2H3,(H,27,32)(H,28,37)(H,29,30,35,36).

What are the key properties of benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 549.56 g/mol, XLogP of 0.56, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-acetamido-1-[[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 123790063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).