tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate

C24H39N3O5 — CID 18019343

About tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019343) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
• PubChem CID: 18019343
• Molecular Formula: C24H39N3O5
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.29
• IUPAC Name: tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C24H39N3O5/c1-8-9-10-13-27(20(29)15-25-23(31)32-24(5,6)7)21(22(30)26-16(2)3)18-11-12-19(28)17(4)14-18/h11-12,14,16,21,28H,8-10,13,15H2,1-7H3,(H,25,31)(H,26,30)
• InChIKey: RLOUWPOGKMKRFF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019343) is tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

The InChIKey is RLOUWPOGKMKRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-8-9-10-13-27(20(29)15-25-23(31)32-24(5,6)7)21(22(30)26-16(2)3)18-11-12-19(28)17(4)14-18/h11-12,14,16,21,28H,8-10,13,15H2,1-7H3,(H,25,31)(H,26,30).

What are the key properties of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).