tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C28H39N3O4 — CID 18018450

About tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018450) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018450
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C)cc1C
• InChI: InChI=1S/C28H39N3O4/c1-18-14-15-21(16-20(18)3)24(25(33)30-22-13-11-10-12-19(22)2)31(27(4,5)6)23(32)17-29-26(34)35-28(7,8)9/h10-16,24H,17H2,1-9H3,(H,29,34)(H,30,33)
• InChIKey: MTANVBZYIKBREE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018450) is tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is Cc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C)cc1C.

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

The InChIKey is MTANVBZYIKBREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18-14-15-21(16-20(18)3)24(25(33)30-22-13-11-10-12-19(22)2)31(27(4,5)6)23(32)17-29-26(34)35-28(7,8)9/h10-16,24H,17H2,1-9H3,(H,29,34)(H,30,33).

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

tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).