tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C22H41N5O3 — CID 109413171

About tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109413171) has the molecular formula C22H41N5O3 and a molecular weight of 423.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
• PubChem CID: 109413171
• Molecular Formula: C22H41N5O3
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.32
• IUPAC Name: tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
• SMILES: CCN/C(=N\CCc1c(C)noc1C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C22H41N5O3/c1-10-23-20(24-13-11-18-16(4)26-30-17(18)5)27(9)14-12-19(15(2)3)25-21(28)29-22(6,7)8/h15,19H,10-14H2,1-9H3,(H,23,24)(H,25,28)
• InChIKey: UKOGLYQKPXKUCL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
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-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109413171) is tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\CCc1c(C)noc1C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

The InChIKey is UKOGLYQKPXKUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O3/c1-10-23-20(24-13-11-18-16(4)26-30-17(18)5)27(9)14-12-19(15(2)3)25-21(28)29-22(6,7)8/h15,19H,10-14H2,1-9H3,(H,23,24)(H,25,28).

What are the key properties of tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?

tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 423.60 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109413171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).