tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate

C26H30FN7O6 — CID 59550708

About tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate

tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate (PubChem CID 59550708) has the molecular formula C26H30FN7O6 and a molecular weight of 555.57 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate
• PubChem CID: 59550708
• Molecular Formula: C26H30FN7O6
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.22
• IUPAC Name: tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate
• SMILES: COc1ccc(Cn2c(NCC(=O)N/C(N)=N/C(=O)OC(C)(C)C)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
• InChI: InChI=1S/C26H30FN7O6/c1-26(2,3)40-24(37)31-21(28)30-20(35)13-29-22-32-23(36)34(15-16-5-9-18(27)10-6-16)25(38)33(22)14-17-7-11-19(39-4)12-8-17/h5-12H,13-15H2,1-4H3,(H,29,32,36)(H3,28,30,31,35,37)
• InChIKey: XUKYOKOBHOWNHU-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 171.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate (CID 59550708) is tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate is COc1ccc(Cn2c(NCC(=O)N/C(N)=N/C(=O)OC(C)(C)C)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.

What is the InChIKey of tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate?

The InChIKey is XUKYOKOBHOWNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O6/c1-26(2,3)40-24(37)31-21(28)30-20(35)13-29-22-32-23(36)34(15-16-5-9-18(27)10-6-16)25(38)33(22)14-17-7-11-19(39-4)12-8-17/h5-12H,13-15H2,1-4H3,(H,29,32,36)(H3,28,30,31,35,37).

What are the key properties of tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate?

tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate has a molecular weight of 555.57 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[amino-[[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]amino]methylidene]carbamate is sourced from PubChem (CID 59550708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).