tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate

C22H35N5O7S — CID 167514932

About tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate (PubChem CID 167514932) has the molecular formula C22H35N5O7S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate
• PubChem CID: 167514932
• Molecular Formula: C22H35N5O7S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.23
• IUPAC Name: tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1CN(c2cnc3c(n2)N(COCCS(C)(C)C)C(=O)CO3)C(=O)O1
• InChI: InChI=1S/C22H35N5O7S/c1-22(2,3)34-20(29)23-8-7-15-12-26(21(30)33-15)16-11-24-19-18(25-16)27(17(28)13-32-19)14-31-9-10-35(4,5)6/h11,15H,7-10,12-14H2,1-6H3,(H,23,29)
• InChIKey: IJBKLBYQWBBZFV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate (CID 167514932) is tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CN(c2cnc3c(n2)N(COCCS(C)(C)C)C(=O)CO3)C(=O)O1.

What is the InChIKey of tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate?

The InChIKey is IJBKLBYQWBBZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O7S/c1-22(2,3)34-20(29)23-8-7-15-12-26(21(30)33-15)16-11-24-19-18(25-16)27(17(28)13-32-19)14-31-9-10-35(4,5)6/h11,15H,7-10,12-14H2,1-6H3,(H,23,29).

What are the key properties of tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate?

tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate has a molecular weight of 513.62 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 167514932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).