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

C28H37N3O5 — CID 18017914

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

tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18017914) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18017914
• Molecular Formula: C28H37N3O5
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C28H37N3O5/c1-18-10-11-19(2)23(16-18)25(26(33)30-20-12-14-22(35-6)15-13-20)31(21-8-7-9-21)24(32)17-29-27(34)36-28(3,4)5/h10-16,21,25H,7-9,17H2,1-6H3,(H,29,34)(H,30,33)
• InChIKey: DHECOJPDAQNDMS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18017914) is tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is COc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)cc1.

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

The InChIKey is DHECOJPDAQNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-18-10-11-19(2)23(16-18)25(26(33)30-20-12-14-22(35-6)15-13-20)31(21-8-7-9-21)24(32)17-29-27(34)36-28(3,4)5/h10-16,21,25H,7-9,17H2,1-6H3,(H,29,34)(H,30,33).

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

tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).