tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H41N3O5S — CID 18028365

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028365) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028365
• Molecular Formula: C29H41N3O5S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C29H41N3O5S/c1-19-16-20(2)18-22(17-19)25(26(34)30-23-11-9-8-10-21(23)3)32(13-14-33)27(35)24(12-15-38-7)31-28(36)37-29(4,5)6/h8-11,16-18,24-25,33H,12-15H2,1-7H3,(H,30,34)(H,31,36)
• InChIKey: AUQBQXLSDMOPTA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028365) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1.

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

The InChIKey is AUQBQXLSDMOPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-19-16-20(2)18-22(17-19)25(26(34)30-23-11-9-8-10-21(23)3)32(13-14-33)27(35)24(12-15-38-7)31-28(36)37-29(4,5)6/h8-11,16-18,24-25,33H,12-15H2,1-7H3,(H,30,34)(H,31,36).

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

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).