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

C22H33F2N5O8 — CID 73442603

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

tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 73442603) has the molecular formula C22H33F2N5O8 and a molecular weight of 533.53 g/mol. Its IUPAC name is tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 73442603
• Molecular Formula: C22H33F2N5O8
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.23
• IUPAC Name: tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-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)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C22H33F2N5O8/c1-12(31)25-9-6-5-7-13(26-20(35)37-21(2,3)4)17(33)27-15-8-10-29(19(34)28-15)18-22(23,24)16(32)14(11-30)36-18/h8,10,13-14,16,18,30,32H,5-7,9,11H2,1-4H3,(H,25,31)(H,26,35)(H,27,28,33,34)/t13?,14-,16-,18-/m1/s1
• InChIKey: YAPNHQRRSXBKBV-PUQQYBEZSA-N
• XLogP: 0.27
• TPSA: 181.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	0.27
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 tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate (CID 73442603) is tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-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 tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-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)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.

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

The InChIKey is YAPNHQRRSXBKBV-PUQQYBEZSA-N. The full InChI is InChI=1S/C22H33F2N5O8/c1-12(31)25-9-6-5-7-13(26-20(35)37-21(2,3)4)17(33)27-15-8-10-29(19(34)28-15)18-22(23,24)16(32)14(11-30)36-18/h8,10,13-14,16,18,30,32H,5-7,9,11H2,1-4H3,(H,25,31)(H,26,35)(H,27,28,33,34)/t13?,14-,16-,18-/m1/s1.

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

tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-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 533.53 g/mol, XLogP of 0.27, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-acetamido-1-[[1-[(2R,4R,5R)-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 73442603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).