tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C28H39N3O5 — CID 18018964

About tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018964) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018964
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C28H39N3O5/c1-9-20(4)31(24(32)17-29-27(34)36-28(5,6)7)25(21-15-18(2)14-19(3)16-21)26(33)30-22-10-12-23(35-8)13-11-22/h10-16,20,25H,9,17H2,1-8H3,(H,29,34)(H,30,33)
• InChIKey: BLUPWRULLZJEBT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018964) is tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is BLUPWRULLZJEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-9-20(4)31(24(32)17-29-27(34)36-28(5,6)7)25(21-15-18(2)14-19(3)16-21)26(33)30-22-10-12-23(35-8)13-11-22/h10-16,20,25H,9,17H2,1-8H3,(H,29,34)(H,30,33).

What are the key properties of tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).