tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C33H49N3O4S — CID 18030918

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030918) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030918
• Molecular Formula: C33H49N3O4S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.34
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)CC)cc1
• InChI: InChI=1S/C33H49N3O4S/c1-11-24-16-18-25(19-17-24)28(29(37)35-27-22(3)14-13-15-23(27)4)36(33(8,9)12-2)30(38)26(20-21-41-10)34-31(39)40-32(5,6)7/h13-19,26,28H,11-12,20-21H2,1-10H3,(H,34,39)(H,35,37)
• InChIKey: ITQGNTCZAFUKQV-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030918) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)CC)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ITQGNTCZAFUKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-11-24-16-18-25(19-17-24)28(29(37)35-27-22(3)14-13-15-23(27)4)36(33(8,9)12-2)30(38)26(20-21-41-10)34-31(39)40-32(5,6)7/h13-19,26,28H,11-12,20-21H2,1-10H3,(H,34,39)(H,35,37).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 583.84 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).