benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate

C25H31F2N5O8 — CID 123441868

About benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate

benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 123441868) has the molecular formula C25H31F2N5O8 and a molecular weight of 567.55 g/mol. Its IUPAC name is benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 123441868
• Molecular Formula: C25H31F2N5O8
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.21
• IUPAC Name: benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C25H31F2N5O8/c1-15(34)28-11-6-5-9-17(29-24(38)39-14-16-7-3-2-4-8-16)21(36)30-19-10-12-32(23(37)31-19)22-25(26,27)20(35)18(13-33)40-22/h2-4,7-8,10,12,17-18,20,22,33,35H,5-6,9,11,13-14H2,1H3,(H,28,34)(H,29,38)(H,30,31,36,37)
• InChIKey: JDIKZGFYEOUZHK-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 181.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	0.67
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-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (CID 123441868) is benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate is CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1.

What is the InChIKey of benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is JDIKZGFYEOUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O8/c1-15(34)28-11-6-5-9-17(29-24(38)39-14-16-7-3-2-4-8-16)21(36)30-19-10-12-32(23(37)31-19)22-25(26,27)20(35)18(13-33)40-22/h2-4,7-8,10,12,17-18,20,22,33,35H,5-6,9,11,13-14H2,1H3,(H,28,34)(H,29,38)(H,30,31,36,37).

What are the key properties of benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 567.55 g/mol, XLogP of 0.67, 12 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-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 123441868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).