tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate

C20H37N5O5 — CID 178032018

About tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate (PubChem CID 178032018) has the molecular formula C20H37N5O5 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate
• PubChem CID: 178032018
• Molecular Formula: C20H37N5O5
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.28
• IUPAC Name: tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N1CN(C)C(=O)N(C)C1
• InChI: InChI=1S/C20H37N5O5/c1-14(2)11-25(18(28)30-20(6,7)8)15(21-16(26)29-19(3,4)5)24-12-22(9)17(27)23(10)13-24/h14H,11-13H2,1-10H3/b21-15+
• InChIKey: MLZZQQUVXAMPML-RCCKNPSSSA-N
• XLogP: 3.38
• TPSA: 94.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate (CID 178032018) is tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate is CC(C)CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)N1CN(C)C(=O)N(C)C1.

What is the InChIKey of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate?

The InChIKey is MLZZQQUVXAMPML-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H37N5O5/c1-14(2)11-25(18(28)30-20(6,7)8)15(21-16(26)29-19(3,4)5)24-12-22(9)17(27)23(10)13-24/h14H,11-13H2,1-10H3/b21-15+.

What are the key properties of tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate?

tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate has a molecular weight of 427.55 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 178032018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).