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

C31H43N5O6 — CID 123487771

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

tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate (PubChem CID 123487771) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate
• PubChem CID: 123487771
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(Cc2cccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2)cc1
• InChI: InChI=1S/C31H43N5O6/c1-30(2,3)41-27(37)32-26(35-20-33(7)28(38)34(8)21-35)36(29(39)42-31(4,5)6)19-24-12-10-11-23(18-24)17-22-13-15-25(40-9)16-14-22/h10-16,18H,17,19-21H2,1-9H3
• InChIKey: DBAAHYMGFXDCDP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate (CID 123487771) is tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate is COc1ccc(Cc2cccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N3CN(C)C(=O)N(C)C3)c2)cc1.

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

The InChIKey is DBAAHYMGFXDCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-30(2,3)41-27(37)32-26(35-20-33(7)28(38)34(8)21-35)36(29(39)42-31(4,5)6)19-24-12-10-11-23(18-24)17-22-13-15-25(40-9)16-14-22/h10-16,18H,17,19-21H2,1-9H3.

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

tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate has a molecular weight of 581.71 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 123487771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).