[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

C33H40N4O5 — CID 91089407

About [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate

[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (PubChem CID 91089407) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
• PubChem CID: 91089407
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate
• SMILES: CCCC[C@@H](NC(=O)OCC1(COc2nnc(C)cc2-c2ccccc2)CCC1)C(=O)C1ON1[C@H](C)c1ccccc1
• InChI: InChI=1S/C33H40N4O5/c1-4-5-17-28(29(38)31-37(42-31)24(3)25-13-8-6-9-14-25)34-32(39)41-22-33(18-12-19-33)21-40-30-27(20-23(2)35-36-30)26-15-10-7-11-16-26/h6-11,13-16,20,24,28,31H,4-5,12,17-19,21-22H2,1-3H3,(H,34,39)/t24-,28-,31?,37?/m1/s1
• InChIKey: NKLZECLKMMLCPE-NTKPLGLDSA-N
• XLogP: 6.19
• TPSA: 105.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

The IUPAC name of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate (CID 91089407) is [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate.

What is the SMILES notation for [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

The canonical SMILES for [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is CCCC[C@@H](NC(=O)OCC1(COc2nnc(C)cc2-c2ccccc2)CCC1)C(=O)C1ON1[C@H](C)c1ccccc1.

What is the InChIKey of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

The InChIKey is NKLZECLKMMLCPE-NTKPLGLDSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-4-5-17-28(29(38)31-37(42-31)24(3)25-13-8-6-9-14-25)34-32(39)41-22-33(18-12-19-33)21-40-30-27(20-23(2)35-36-30)26-15-10-7-11-16-26/h6-11,13-16,20,24,28,31H,4-5,12,17-19,21-22H2,1-3H3,(H,34,39)/t24-,28-,31?,37?/m1/s1.

What are the key properties of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate?

[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(2R)-1-oxo-1-[2-[(1R)-1-phenylethyl]oxaziridin-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 91089407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).