tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C29H35FN4O5 — CID 15895124

About tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 15895124) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 15895124
• Molecular Formula: C29H35FN4O5
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.26
• IUPAC Name: tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)no1
• InChI: InChI=1S/C29H35FN4O5/c1-18(20-13-14-22(23(30)15-20)19-11-9-8-10-12-19)24-16-21(34-39-24)17-31-25(32-26(35)37-28(2,3)4)33-27(36)38-29(5,6)7/h8-16,18H,17H2,1-7H3,(H2,31,32,33,35,36)
• InChIKey: KRVRAIFGBFKEAW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 15895124) is tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)no1.

What is the InChIKey of tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is KRVRAIFGBFKEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-18(20-13-14-22(23(30)15-20)19-11-9-8-10-12-19)24-16-21(34-39-24)17-31-25(32-26(35)37-28(2,3)4)33-27(36)38-29(5,6)7/h8-16,18H,17H2,1-7H3,(H2,31,32,33,35,36).

What are the key properties of tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 538.62 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 15895124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).